N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide

C28H32F2N6O3 — CID 118400771

IUPACN-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)C(F)(F)CN(C)CCO4)C1
InChIInChI=1S/C28H32F2N6O3/c1-4-23(37)35-12-6-5-7-20(16-35)36-25-21(32-27(36)33-26(38)19-10-11-31-18(2)15-19)8-9-22-24(25)28(29,30)17-34(3)13-14-39-22/h4,8-11,15,20H,1,5-7,12-14,16-17H2,2-3H3,(H,32,33,38)/t20-/m1/s1
InChIKeyAVAGEXKAABJBLQ-HXUWFJFHSA-N
MW538.60 g/mol
LogP4.15
Rot. Bonds4

About N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide

N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118400771) has the molecular formula C28H32F2N6O3 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide
PubChem CID118400771
Molecular FormulaC28H32F2N6O3
Molecular Weight538.60 g/mol
Exact Mass538.25
IUPAC NameN-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)C(F)(F)CN(C)CCO4)C1
InChIInChI=1S/C28H32F2N6O3/c1-4-23(37)35-12-6-5-7-20(16-35)36-25-21(32-27(36)33-26(38)19-10-11-31-18(2)15-19)8-9-22-24(25)28(29,30)17-34(3)13-14-39-22/h4,8-11,15,20H,1,5-7,12-14,16-17H2,2-3H3,(H,32,33,38)/t20-/m1/s1
InChIKeyAVAGEXKAABJBLQ-HXUWFJFHSA-N
XLogP4.15
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide (CID 118400771) is N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)C(F)(F)CN(C)CCO4)C1.
What is the InChIKey of N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is AVAGEXKAABJBLQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32F2N6O3/c1-4-23(37)35-12-6-5-7-20(16-35)36-25-21(32-27(36)33-26(38)19-10-11-31-18(2)15-19)8-9-22-24(25)28(29,30)17-34(3)13-14-39-22/h4,8-11,15,20H,1,5-7,12-14,16-17H2,2-3H3,(H,32,33,38)/t20-/m1/s1.
What are the key properties of N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide?
N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118400771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).