2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate

C33H38F2N6O6 — CID 11527522

IUPAC2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate
SMILESCC(=O)OCCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C33H38F2N6O6/c1-20(42)45-16-17-46-32(2,3)26-18-37-29-25(10-9-21(19-41(26)29)22-6-4-8-24(34)27(22)35)38-30(43)40-14-11-33(12-15-40)23-7-5-13-36-28(23)39-31(44)47-33/h4-8,13,18,21,25H,9-12,14-17,19H2,1-3H3,(H,38,43)(H,36,39,44)/t21-,25-/m1/s1
InChIKeyQTAVYBBTHDXDFW-PXDATVDWSA-N
MW652.70 g/mol
LogP5.25
Rot. Bonds7

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

2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate (PubChem CID 11527522) has the molecular formula C33H38F2N6O6 and a molecular weight of 652.70 g/mol. Its IUPAC name is 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate
PubChem CID11527522
Molecular FormulaC33H38F2N6O6
Molecular Weight652.70 g/mol
Exact Mass652.28
IUPAC Name2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate
SMILESCC(=O)OCCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C33H38F2N6O6/c1-20(42)45-16-17-46-32(2,3)26-18-37-29-25(10-9-21(19-41(26)29)22-6-4-8-24(34)27(22)35)38-30(43)40-14-11-33(12-15-40)23-7-5-13-36-28(23)39-31(44)47-33/h4-8,13,18,21,25H,9-12,14-17,19H2,1-3H3,(H,38,43)(H,36,39,44)/t21-,25-/m1/s1
InChIKeyQTAVYBBTHDXDFW-PXDATVDWSA-N
XLogP5.25
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate?
The IUPAC name of 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate (CID 11527522) is 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate.
What is the SMILES notation for 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate?
The canonical SMILES for 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate is CC(=O)OCCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.
What is the InChIKey of 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate?
The InChIKey is QTAVYBBTHDXDFW-PXDATVDWSA-N. The full InChI is InChI=1S/C33H38F2N6O6/c1-20(42)45-16-17-46-32(2,3)26-18-37-29-25(10-9-21(19-41(26)29)22-6-4-8-24(34)27(22)35)38-30(43)40-14-11-33(12-15-40)23-7-5-13-36-28(23)39-31(44)47-33/h4-8,13,18,21,25H,9-12,14-17,19H2,1-3H3,(H,38,43)(H,36,39,44)/t21-,25-/m1/s1.
What are the key properties of 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate?
2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate has a molecular weight of 652.70 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate is sourced from PubChem (CID 11527522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).