4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid

C76H79F6N9O19 — CID 158101740

About 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid

4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid (PubChem CID 158101740) has the molecular formula C76H79F6N9O19 and a molecular weight of 1536.50 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
• PubChem CID: 158101740
• Molecular Formula: C76H79F6N9O19
• Molecular Weight: 1536.50 g/mol
• Exact Mass: 1535.54
• IUPAC Name: 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
• SMILES: COc1c2n(cc(C(=O)O)c1=O)CC1O[C@H]3CC[C@H](C3)N1C2=O.NC1(c2ccc(F)cc2F)CCOCC1.O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1cn2c(c(O)c1=O)C(=O)N1C(C2)O[C@H]2CC[C@@H]1C2.O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1cn2c(c(O)c1=O)C(=O)N1C(C2)O[C@H]2CC[C@@H]1C2
• InChI: InChI=1S/2C25H25F2N3O6.C15H16N2O6.C11H13F2NO/c2*26-13-1-4-17(18(27)9-13)25(5-7-35-8-6-25)28-23(33)16-11-29-12-19-30(14-2-3-15(10-14)36-19)24(34)20(29)22(32)21(16)31;1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21;12-8-1-2-9(10(13)7-8)11(14)3-5-15-6-4-11/h2*1,4,9,11,14-15,19,32H,2-3,5-8,10,12H2,(H,28,33);5,7-8,10H,2-4,6H2,1H3,(H,20,21);1-2,7H,3-6,14H2/t2*14-,15+,19?;7-,8+,10?;/m111./s1
• InChIKey: FPIQOXNMRBBHMF-MZSVAAIFSA-N
• XLogP: 6.22
• TPSA: 353.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.50
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?

The IUPAC name of 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid (CID 158101740) is 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid.

What is the SMILES notation for 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?

The canonical SMILES for 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid is COc1c2n(cc(C(=O)O)c1=O)CC1O[C@H]3CC[C@H](C3)N1C2=O.NC1(c2ccc(F)cc2F)CCOCC1.O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1cn2c(c(O)c1=O)C(=O)N1C(C2)O[C@H]2CC[C@@H]1C2.O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1cn2c(c(O)c1=O)C(=O)N1C(C2)O[C@H]2CC[C@@H]1C2.

What is the InChIKey of 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?

The InChIKey is FPIQOXNMRBBHMF-MZSVAAIFSA-N. The full InChI is InChI=1S/2C25H25F2N3O6.C15H16N2O6.C11H13F2NO/c2*26-13-1-4-17(18(27)9-13)25(5-7-35-8-6-25)28-23(33)16-11-29-12-19-30(14-2-3-15(10-14)36-19)24(34)20(29)22(32)21(16)31;1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21;12-8-1-2-9(10(13)7-8)11(14)3-5-15-6-4-11/h2*1,4,9,11,14-15,19,32H,2-3,5-8,10,12H2,(H,28,33);5,7-8,10H,2-4,6H2,1H3,(H,20,21);1-2,7H,3-6,14H2/t2*14-,15+,19?;7-,8+,10?;/m111./s1.

What are the key properties of 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?

4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid has a molecular weight of 1536.50 g/mol, XLogP of 6.22, 9 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid is sourced from PubChem (CID 158101740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).