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

C32H38F2N6O5 — CID 11599811

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide
SMILESCN1C(=O)OC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(C(C)(C)OCCO)cnc43)CC2)c2cccnc21
InChIInChI=1S/C32H38F2N6O5/c1-31(2,44-17-16-41)25-18-36-28-24(10-9-20(19-40(25)28)21-6-4-8-23(33)26(21)34)37-29(42)39-14-11-32(12-15-39)22-7-5-13-35-27(22)38(3)30(43)45-32/h4-8,13,18,20,24,41H,9-12,14-17,19H2,1-3H3,(H,37,42)/t20-,24-/m1/s1
InChIKeyIXEVAULMWLYCHE-HYBUGGRVSA-N
MW624.69 g/mol
LogP4.71
Rot. Bonds6

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

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (PubChem CID 11599811) has the molecular formula C32H38F2N6O5 and a molecular weight of 624.69 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide
PubChem CID11599811
Molecular FormulaC32H38F2N6O5
Molecular Weight624.69 g/mol
Exact Mass624.29
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide
SMILESCN1C(=O)OC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(C(C)(C)OCCO)cnc43)CC2)c2cccnc21
InChIInChI=1S/C32H38F2N6O5/c1-31(2,44-17-16-41)25-18-36-28-24(10-9-20(19-40(25)28)21-6-4-8-23(33)26(21)34)37-29(42)39-14-11-32(12-15-39)22-7-5-13-35-27(22)38(3)30(43)45-32/h4-8,13,18,20,24,41H,9-12,14-17,19H2,1-3H3,(H,37,42)/t20-,24-/m1/s1
InChIKeyIXEVAULMWLYCHE-HYBUGGRVSA-N
XLogP4.71
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-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-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (CID 11599811) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide is CN1C(=O)OC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(C(C)(C)OCCO)cnc43)CC2)c2cccnc21.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide?
The InChIKey is IXEVAULMWLYCHE-HYBUGGRVSA-N. The full InChI is InChI=1S/C32H38F2N6O5/c1-31(2,44-17-16-41)25-18-36-28-24(10-9-20(19-40(25)28)21-6-4-8-23(33)26(21)34)37-29(42)39-14-11-32(12-15-39)22-7-5-13-35-27(22)38(3)30(43)45-32/h4-8,13,18,20,24,41H,9-12,14-17,19H2,1-3H3,(H,37,42)/t20-,24-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide has a molecular weight of 624.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1'-methyl-2'-oxospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide is sourced from PubChem (CID 11599811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).