3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide)

C110H118Cl2F4N26O19 — CID 167613751

About 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide)

3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide) (PubChem CID 167613751) has the molecular formula C110H118Cl2F4N26O19 and a molecular weight of 2255.21 g/mol. Its IUPAC name is 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide).

Molecular Properties

• Compound Name: 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide)
• PubChem CID: 167613751
• Molecular Formula: C110H118Cl2F4N26O19
• Molecular Weight: 2255.21 g/mol
• Exact Mass: 2252.84
• IUPAC Name: 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide)
• SMILES: COc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)N[C@@H]5C[C@@H]5F)cnn4c32)cc1.COc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)O)cnn4c32)cc1.COc1ccc(CN2CCOc3c(Nc4cccn(C5CCOCC5)c4=O)nc4c(C(=O)N[C@@H]5C[C@@H]5F)cnn4c32)cc1.COc1ccc(CN2CCOc3c(Nc4cccn(C5CCOCC5)c4=O)nc4c(C(=O)N[C@@H]5C[C@@H]5F)cnn4c32)cc1.N[C@@H]1C[C@@H]1F.Nc1cccn(C2CCOCC2)c1=O
• InChI: InChI=1S/2C30H32FN7O5.C20H19ClFN5O3.C17H15ClN4O4.C10H14N2O2.C3H6FN/c2*1-41-20-6-4-18(5-7-20)17-36-11-14-43-25-26(33-23-3-2-10-37(30(23)40)19-8-12-42-13-9-19)35-27-21(16-32-38(27)29(25)36)28(39)34-24-15-22(24)31;1-29-12-4-2-11(3-5-12)10-26-6-7-30-16-17(21)25-18-13(9-23-27(18)20(16)26)19(28)24-15-8-14(15)22;1-25-11-4-2-10(3-5-11)9-21-6-7-26-13-14(18)20-15-12(17(23)24)8-19-22(15)16(13)21;11-9-2-1-5-12(10(9)13)8-3-6-14-7-4-8;4-2-1-3(2)5/h2*2-7,10,16,19,22,24H,8-9,11-15,17H2,1H3,(H,33,35)(H,34,39);2-5,9,14-15H,6-8,10H2,1H3,(H,24,28);2-5,8H,6-7,9H2,1H3,(H,23,24);1-2,5,8H,3-4,6-7,11H2;2-3H,1,5H2/t2*22-,24+;14-,15+;;;2-,3+/m000..0/s1
• InChIKey: LLACGDBBMDZGQK-HSFWQKLISA-N
• XLogP: 12.42
• TPSA: 501.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 26
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.21
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide)?

The IUPAC name of 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide) (CID 167613751) is 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide).

What is the SMILES notation for 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide)?

The canonical SMILES for 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide) is COc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)N[C@@H]5C[C@@H]5F)cnn4c32)cc1.COc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)O)cnn4c32)cc1.COc1ccc(CN2CCOc3c(Nc4cccn(C5CCOCC5)c4=O)nc4c(C(=O)N[C@@H]5C[C@@H]5F)cnn4c32)cc1.COc1ccc(CN2CCOc3c(Nc4cccn(C5CCOCC5)c4=O)nc4c(C(=O)N[C@@H]5C[C@@H]5F)cnn4c32)cc1.N[C@@H]1C[C@@H]1F.Nc1cccn(C2CCOCC2)c1=O.

What is the InChIKey of 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide)?

The InChIKey is LLACGDBBMDZGQK-HSFWQKLISA-N. The full InChI is InChI=1S/2C30H32FN7O5.C20H19ClFN5O3.C17H15ClN4O4.C10H14N2O2.C3H6FN/c2*1-41-20-6-4-18(5-7-20)17-36-11-14-43-25-26(33-23-3-2-10-37(30(23)40)19-8-12-42-13-9-19)35-27-21(16-32-38(27)29(25)36)28(39)34-24-15-22(24)31;1-29-12-4-2-11(3-5-12)10-26-6-7-30-16-17(21)25-18-13(9-23-27(18)20(16)26)19(28)24-15-8-14(15)22;1-25-11-4-2-10(3-5-11)9-21-6-7-26-13-14(18)20-15-12(17(23)24)8-19-22(15)16(13)21;11-9-2-1-5-12(10(9)13)8-3-6-14-7-4-8;4-2-1-3(2)5/h2*2-7,10,16,19,22,24H,8-9,11-15,17H2,1H3,(H,33,35)(H,34,39);2-5,9,14-15H,6-8,10H2,1H3,(H,24,28);2-5,8H,6-7,9H2,1H3,(H,23,24);1-2,5,8H,3-4,6-7,11H2;2-3H,1,5H2/t2*22-,24+;14-,15+;;;2-,3+/m000..0/s1.

What are the key properties of 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide)?

3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide) has a molecular weight of 2255.21 g/mol, XLogP of 12.42, 26 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-(oxan-4-yl)pyridin-2-one;8-chloro-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide;8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;bis(N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-8-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide) is sourced from PubChem (CID 167613751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).