N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide

C28H30F2N6O2 — CID 59722673

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
SMILESCCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIInChI=1S/C28H30F2N6O2/c1-2-18-15-32-25-22(9-8-17(16-36(18)25)19-5-3-7-21(29)23(19)30)33-27(38)35-13-10-28(11-14-35)20-6-4-12-31-24(20)34-26(28)37/h3-7,12,15,17,22H,2,8-11,13-14,16H2,1H3,(H,33,38)(H,31,34,37)/t17-,22-/m1/s1
InChIKeyWEOSVNIYTVZPCC-VGOFRKELSA-N
MW520.58 g/mol
LogP4.43
Rot. Bonds3

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide (PubChem CID 59722673) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
PubChem CID59722673
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
SMILESCCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIInChI=1S/C28H30F2N6O2/c1-2-18-15-32-25-22(9-8-17(16-36(18)25)19-5-3-7-21(29)23(19)30)33-27(38)35-13-10-28(11-14-35)20-6-4-12-31-24(20)34-26(28)37/h3-7,12,15,17,22H,2,8-11,13-14,16H2,1H3,(H,33,38)(H,31,34,37)/t17-,22-/m1/s1
InChIKeyWEOSVNIYTVZPCC-VGOFRKELSA-N
XLogP4.43
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-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-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide (CID 59722673) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide is CCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
The InChIKey is WEOSVNIYTVZPCC-VGOFRKELSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-2-18-15-32-25-22(9-8-17(16-36(18)25)19-5-3-7-21(29)23(19)30)33-27(38)35-13-10-28(11-14-35)20-6-4-12-31-24(20)34-26(28)37/h3-7,12,15,17,22H,2,8-11,13-14,16H2,1H3,(H,33,38)(H,31,34,37)/t17-,22-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 59722673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).