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

C30H35F2N7O3 — CID 11527112

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
SMILESCC(c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12)N(C)C
InChIInChI=1S/C30H35F2N7O3/c1-18(37(2)3)24-16-34-27-23(10-9-19(17-39(24)27)20-6-4-8-22(31)25(20)32)35-28(40)38-14-11-30(12-15-38)21-7-5-13-33-26(21)36-29(41)42-30/h4-8,13,16,18-19,23H,9-12,14-15,17H2,1-3H3,(H,35,40)(H,33,36,41)/t18?,19-,23-/m1/s1
InChIKeyPHKAUAWMUJWOGW-DLCOBIQGSA-N
MW579.65 g/mol
LogP5.06
Rot. Bonds4

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

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide (PubChem CID 11527112) has the molecular formula C30H35F2N7O3 and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
PubChem CID11527112
Molecular FormulaC30H35F2N7O3
Molecular Weight579.65 g/mol
Exact Mass579.28
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
SMILESCC(c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12)N(C)C
InChIInChI=1S/C30H35F2N7O3/c1-18(37(2)3)24-16-34-27-23(10-9-19(17-39(24)27)20-6-4-8-22(31)25(20)32)35-28(40)38-14-11-30(12-15-38)21-7-5-13-33-26(21)36-29(41)42-30/h4-8,13,16,18-19,23H,9-12,14-15,17H2,1-3H3,(H,35,40)(H,33,36,41)/t18?,19-,23-/m1/s1
InChIKeyPHKAUAWMUJWOGW-DLCOBIQGSA-N
XLogP5.06
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-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-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide (CID 11527112) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide is CC(c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12)N(C)C.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is PHKAUAWMUJWOGW-DLCOBIQGSA-N. The full InChI is InChI=1S/C30H35F2N7O3/c1-18(37(2)3)24-16-34-27-23(10-9-19(17-39(24)27)20-6-4-8-22(31)25(20)32)35-28(40)38-14-11-30(12-15-38)21-7-5-13-33-26(21)36-29(41)42-30/h4-8,13,16,18-19,23H,9-12,14-15,17H2,1-3H3,(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-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 5.06, 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-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 11527112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).