N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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

C30H34F2N6O3 — CID 11678548

IUPACN-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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
SMILESCCC(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C30H34F2N6O3/c1-3-18(2)24-16-34-27-23(10-9-19(17-38(24)27)20-6-4-8-22(31)25(20)32)35-28(39)37-14-11-30(12-15-37)21-7-5-13-33-26(21)36-29(40)41-30/h4-8,13,16,18-19,23H,3,9-12,14-15,17H2,1-2H3,(H,35,39)(H,33,36,40)/t18?,19-,23-/m1/s1
InChIKeyLMRRBBSGMHVIOE-DLCOBIQGSA-N
MW564.64 g/mol
LogP5.95
Rot. Bonds4

About N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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)-3-butan-2-yl-6-(2,3-difluorophenyl)-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 11678548) has the molecular formula C30H34F2N6O3 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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)-3-butan-2-yl-6-(2,3-difluorophenyl)-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 CID11678548
Molecular FormulaC30H34F2N6O3
Molecular Weight564.64 g/mol
Exact Mass564.27
IUPAC NameN-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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
SMILESCCC(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C30H34F2N6O3/c1-3-18(2)24-16-34-27-23(10-9-19(17-38(24)27)20-6-4-8-22(31)25(20)32)35-28(39)37-14-11-30(12-15-37)21-7-5-13-33-26(21)36-29(40)41-30/h4-8,13,16,18-19,23H,3,9-12,14-15,17H2,1-2H3,(H,35,39)(H,33,36,40)/t18?,19-,23-/m1/s1
InChIKeyLMRRBBSGMHVIOE-DLCOBIQGSA-N
XLogP5.95
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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)-3-butan-2-yl-6-(2,3-difluorophenyl)-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)-3-butan-2-yl-6-(2,3-difluorophenyl)-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 11678548) is N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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)-3-butan-2-yl-6-(2,3-difluorophenyl)-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)-3-butan-2-yl-6-(2,3-difluorophenyl)-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 CCC(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.
What is the InChIKey of N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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 LMRRBBSGMHVIOE-DLCOBIQGSA-N. The full InChI is InChI=1S/C30H34F2N6O3/c1-3-18(2)24-16-34-27-23(10-9-19(17-38(24)27)20-6-4-8-22(31)25(20)32)35-28(39)37-14-11-30(12-15-37)21-7-5-13-33-26(21)36-29(40)41-30/h4-8,13,16,18-19,23H,3,9-12,14-15,17H2,1-2H3,(H,35,39)(H,33,36,40)/t18?,19-,23-/m1/s1.
What are the key properties of N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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)-3-butan-2-yl-6-(2,3-difluorophenyl)-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 564.64 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-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 11678548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).