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

C23H28N2O3 — CID 134805858

IUPAC(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-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(Cc4ccc(O)cc4)[C@H]3CC2)c1
InChIInChI=1S/C23H28N2O3/c1-17-3-2-4-19(13-17)14-24-11-9-21-22(10-12-24)28-16-23(27)25(21)15-18-5-7-20(26)8-6-18/h2-8,13,21-22,26H,9-12,14-16H2,1H3/t21-,22-/m0/s1
InChIKeyULSFMYWDODHAPX-VXKWHMMOSA-N
MW380.49 g/mol
LogP3.09
Rot. Bonds4

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

(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134805858) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134805858
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-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(Cc4ccc(O)cc4)[C@H]3CC2)c1
InChIInChI=1S/C23H28N2O3/c1-17-3-2-4-19(13-17)14-24-11-9-21-22(10-12-24)28-16-23(27)25(21)15-18-5-7-20(26)8-6-18/h2-8,13,21-22,26H,9-12,14-16H2,1H3/t21-,22-/m0/s1
InChIKeyULSFMYWDODHAPX-VXKWHMMOSA-N
XLogP3.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134805858) is (4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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(Cc4ccc(O)cc4)[C@H]3CC2)c1.
What is the InChIKey of (4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is ULSFMYWDODHAPX-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17-3-2-4-19(13-17)14-24-11-9-21-22(10-12-24)28-16-23(27)25(21)15-18-5-7-20(26)8-6-18/h2-8,13,21-22,26H,9-12,14-16H2,1H3/t21-,22-/m0/s1.
What are the key properties of (4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-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 380.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-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 134805858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).