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

C23H28N2O2 — CID 134805175

IUPAC(4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1cccc(CN2CC[C@@H]3OCC(=O)N(Cc4ccccc4)[C@H]3CC2)c1
InChIInChI=1S/C23H28N2O2/c1-18-6-5-9-20(14-18)15-24-12-10-21-22(11-13-24)27-17-23(26)25(21)16-19-7-3-2-4-8-19/h2-9,14,21-22H,10-13,15-17H2,1H3/t21-,22-/m0/s1
InChIKeyLIPGTTFLJVEMAK-VXKWHMMOSA-N
MW364.49 g/mol
LogP3.39
Rot. Bonds4

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

(4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134805175) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134805175
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1cccc(CN2CC[C@@H]3OCC(=O)N(Cc4ccccc4)[C@H]3CC2)c1
InChIInChI=1S/C23H28N2O2/c1-18-6-5-9-20(14-18)15-24-12-10-21-22(11-13-24)27-17-23(26)25(21)16-19-7-3-2-4-8-19/h2-9,14,21-22H,10-13,15-17H2,1H3/t21-,22-/m0/s1
InChIKeyLIPGTTFLJVEMAK-VXKWHMMOSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-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-Benzyl-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562403
N-[(4-fluorophenyl)methyl]-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851908
US10927128, Example 69
CID 135374765
1-[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233551
US10689398, Example 63
CID 129053850
US10927128, Example 99
CID 135374962
US10689398, Example 57
CID 129053801
US10689398, Example 12
CID 129053852
US10689398, Example 92
CID 129070082
6-(1-Benzylpiperidin-4-yl)-4-ethylmorpholin-3-one
CID 129073794
US10927128, Example 22
CID 135332752
US10927128, Example 19
CID 135332759

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134805175) is (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is Cc1cccc(CN2CC[C@@H]3OCC(=O)N(Cc4ccccc4)[C@H]3CC2)c1.
What is the InChIKey of (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is LIPGTTFLJVEMAK-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-18-6-5-9-20(14-18)15-24-12-10-21-22(11-13-24)27-17-23(26)25(21)16-19-7-3-2-4-8-19/h2-9,14,21-22H,10-13,15-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 364.49 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134805175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).