N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C30H33F2N7O3 — CID 11527103

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CCOC3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C30H33F2N7O3/c31-22-4-1-3-21(26(22)32)18-6-7-23(28-34-15-25(38(28)16-18)19-10-14-42-17-19)35-29(40)37-12-8-20(9-13-37)39-24-5-2-11-33-27(24)36-30(39)41/h1-5,11,15,18-20,23H,6-10,12-14,16-17H2,(H,35,40)(H,33,36,41)/t18-,19?,23-/m1/s1
InChIKeyICIBFVFXRDWTMZ-SCYGFANYSA-N
MW577.64 g/mol
LogP4.37
Rot. Bonds4

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 11527103) has the molecular formula C30H33F2N7O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID11527103
Molecular FormulaC30H33F2N7O3
Molecular Weight577.64 g/mol
Exact Mass577.26
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CCOC3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C30H33F2N7O3/c31-22-4-1-3-21(26(22)32)18-6-7-23(28-34-15-25(38(28)16-18)19-10-14-42-17-19)35-29(40)37-12-8-20(9-13-37)39-24-5-2-11-33-27(24)36-30(39)41/h1-5,11,15,18-20,23H,6-10,12-14,16-17H2,(H,35,40)(H,33,36,41)/t18-,19?,23-/m1/s1
InChIKeyICIBFVFXRDWTMZ-SCYGFANYSA-N
XLogP4.37
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 11527103) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CCOC3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is ICIBFVFXRDWTMZ-SCYGFANYSA-N. The full InChI is InChI=1S/C30H33F2N7O3/c31-22-4-1-3-21(26(22)32)18-6-7-23(28-34-15-25(38(28)16-18)19-10-14-42-17-19)35-29(40)37-12-8-20(9-13-37)39-24-5-2-11-33-27(24)36-30(39)41/h1-5,11,15,18-20,23H,6-10,12-14,16-17H2,(H,35,40)(H,33,36,41)/t18-,19?,23-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 577.64 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11527103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).