(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C21H23ClN2O2 — CID 134805867

IUPAC(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3Cl)CC[C@@H]2N1c1ccccc1
InChIInChI=1S/C21H23ClN2O2/c22-18-9-5-4-6-16(18)14-23-12-10-19-20(11-13-23)26-15-21(25)24(19)17-7-2-1-3-8-17/h1-9,19-20H,10-15H2/t19-,20-/m0/s1
InChIKeySMPFGAHGZREURR-PMACEKPBSA-N
MW370.88 g/mol
LogP3.74
Rot. Bonds3

About (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134805867) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134805867
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3Cl)CC[C@@H]2N1c1ccccc1
InChIInChI=1S/C21H23ClN2O2/c22-18-9-5-4-6-16(18)14-23-12-10-19-20(11-13-23)26-15-21(25)24(19)17-7-2-1-3-8-17/h1-9,19-20H,10-15H2/t19-,20-/m0/s1
InChIKeySMPFGAHGZREURR-PMACEKPBSA-N
XLogP3.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Related Compounds

4-(2-Chlorophenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567608
N-(2-Chloro-phenyl)-2-methoxy-N-(3-methyl-1-phenethyl-piperidin-4-yl)-acetamide
CID 13653798
N-(2-Chloro-phenyl)-2-methoxy-N-(3-methyl-1-phenethyl-piperidin-4-yl)-propionamide
CID 13653816
9-[(2-Chloro-6-fluorophenyl)methyl]-2-phenyl-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134805035
(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805874
9-[(2-Chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 134807203
(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134807157
(4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134807959
4-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile
CID 134806491
(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806854
3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile
CID 134807678
(4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134807960

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134805867) is (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(Cc3ccccc3Cl)CC[C@@H]2N1c1ccccc1.
What is the InChIKey of (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is SMPFGAHGZREURR-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-18-9-5-4-6-16(18)14-23-12-10-19-20(11-13-23)26-15-21(25)24(19)17-7-2-1-3-8-17/h1-9,19-20H,10-15H2/t19-,20-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 370.88 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134805867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).