12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide

C39H37FN14O6 — CID 146559974

IUPAC12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide
SMILESCC(C)n1cccc(Nc2nc3c(C(=O)N[C@@H]4C[C@@H]4F)cnn3c3c2OCC(c2ccc(Nc4nc5c(C(=O)NC6CC6)cnn5c5c4OCCN5)c4ncoc24)N3)c1=O
InChIInChI=1S/C39H37FN14O6/c1-17(2)52-10-3-4-24(39(52)57)47-32-30-36(54-34(51-32)21(14-44-54)38(56)49-25-12-22(25)40)48-26(15-59-30)19-7-8-23(27-28(19)60-16-42-27)46-31-29-35(41-9-11-58-29)53-33(50-31)20(13-43-53)37(55)45-18-5-6-18/h3-4,7-8,10,13-14,16-18,22,25-26,41,48H,5-6,9,11-12,15H2,1-2H3,(H,45,55)(H,46,50)(H,47,51)(H,49,56)/t22-,25+,26?/m0/s1
InChIKeyWNIKWPXUQRHSPK-OTRRWNHKSA-N
MW816.81 g/mol
LogP4.23
Rot. Bonds10

About 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide

12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 146559974) has the molecular formula C39H37FN14O6 and a molecular weight of 816.81 g/mol. Its IUPAC name is 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 Name12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 CID146559974
Molecular FormulaC39H37FN14O6
Molecular Weight816.81 g/mol
Exact Mass816.30
IUPAC Name12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide
SMILESCC(C)n1cccc(Nc2nc3c(C(=O)N[C@@H]4C[C@@H]4F)cnn3c3c2OCC(c2ccc(Nc4nc5c(C(=O)NC6CC6)cnn5c5c4OCCN5)c4ncoc24)N3)c1=O
InChIInChI=1S/C39H37FN14O6/c1-17(2)52-10-3-4-24(39(52)57)47-32-30-36(54-34(51-32)21(14-44-54)38(56)49-25-12-22(25)40)48-26(15-59-30)19-7-8-23(27-28(19)60-16-42-27)46-31-29-35(41-9-11-58-29)53-33(50-31)20(13-43-53)37(55)45-18-5-6-18/h3-4,7-8,10,13-14,16-18,22,25-26,41,48H,5-6,9,11-12,15H2,1-2H3,(H,45,55)(H,46,50)(H,47,51)(H,49,56)/t22-,25+,26?/m0/s1
InChIKeyWNIKWPXUQRHSPK-OTRRWNHKSA-N
XLogP4.23
TPSA233.19 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.81
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 146559974) is 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 CC(C)n1cccc(Nc2nc3c(C(=O)N[C@@H]4C[C@@H]4F)cnn3c3c2OCC(c2ccc(Nc4nc5c(C(=O)NC6CC6)cnn5c5c4OCCN5)c4ncoc24)N3)c1=O.
What is the InChIKey of 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 WNIKWPXUQRHSPK-OTRRWNHKSA-N. The full InChI is InChI=1S/C39H37FN14O6/c1-17(2)52-10-3-4-24(39(52)57)47-32-30-36(54-34(51-32)21(14-44-54)38(56)49-25-12-22(25)40)48-26(15-59-30)19-7-8-23(27-28(19)60-16-42-27)46-31-29-35(41-9-11-58-29)53-33(50-31)20(13-43-53)37(55)45-18-5-6-18/h3-4,7-8,10,13-14,16-18,22,25-26,41,48H,5-6,9,11-12,15H2,1-2H3,(H,45,55)(H,46,50)(H,47,51)(H,49,56)/t22-,25+,26?/m0/s1.
What are the key properties of 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide?
12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 816.81 g/mol, XLogP of 4.23, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[[5-(cyclopropylcarbamoyl)-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]amino]-1,3-benzoxazol-7-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(2-oxo-1-propan-2-yl-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 146559974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).