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

C22H26N2O3 — CID 134806858

IUPAC(4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3O)CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c25-20-9-5-4-8-18(20)15-23-12-10-19-21(11-13-23)27-16-22(26)24(19)14-17-6-2-1-3-7-17/h1-9,19,21,25H,10-16H2/t19-,21-/m0/s1
InChIKeyNVNHIPXBOLYSKQ-FPOVZHCZSA-N
MW366.46 g/mol
LogP2.78
Rot. Bonds4

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

(4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134806858) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134806858
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3O)CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c25-20-9-5-4-8-18(20)15-23-12-10-19-21(11-13-23)27-16-22(26)24(19)14-17-6-2-1-3-7-17/h1-9,19,21,25H,10-16H2/t19-,21-/m0/s1
InChIKeyNVNHIPXBOLYSKQ-FPOVZHCZSA-N
XLogP2.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134806858) is (4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(Cc3ccccc3O)CC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is NVNHIPXBOLYSKQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20-9-5-4-8-18(20)15-23-12-10-19-21(11-13-23)27-16-22(26)24(19)14-17-6-2-1-3-7-17/h1-9,19,21,25H,10-16H2/t19-,21-/m0/s1.
What are the key properties of (4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 366.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134806858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).