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

C21H24N2O3 — CID 134810679

IUPAC(4aS,9aS)-7-[(2-hydroxyphenyl)methyl]-4-phenyl-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]2N1c1ccccc1
InChIInChI=1S/C21H24N2O3/c24-19-9-5-4-6-16(19)14-22-12-10-18-20(11-13-22)26-15-21(25)23(18)17-7-2-1-3-8-17/h1-9,18,20,24H,10-15H2/t18-,20-/m0/s1
InChIKeyMHRDSOYZMWMEBF-ICSRJNTNSA-N
MW352.43 g/mol
LogP2.79
Rot. Bonds3

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

(4aS,9aS)-7-[(2-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134810679) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2-hydroxyphenyl)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-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134810679
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(4aS,9aS)-7-[(2-hydroxyphenyl)methyl]-4-phenyl-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]2N1c1ccccc1
InChIInChI=1S/C21H24N2O3/c24-19-9-5-4-6-16(19)14-22-12-10-18-20(11-13-22)26-15-21(25)23(18)17-7-2-1-3-8-17/h1-9,18,20,24H,10-15H2/t18-,20-/m0/s1
InChIKeyMHRDSOYZMWMEBF-ICSRJNTNSA-N
XLogP2.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.79
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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Related Compounds

4-(4-Hydroxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567550
4-(3-Hydroxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567552
4-(2-Hydroxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567618
9-(2-Hydroxy-2-phenylethyl)-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 44381818
N-{1-[(2-Hydroxyphenyl)methyl]piperidin-4-YL}-N-(4-methylphenyl)acetamide
CID 46054869
(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
(4aS,9aS)-7-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134807155
(4aS,9aS)-7-[(4-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134807435
4-(4-Fluorophenyl)-9-(4-hydroxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66783675
4-(2-Fluorophenyl)-9-(4-hydroxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66783952
4-(3-Fluorophenyl)-9-(4-hydroxyphenyl)-1-oxa-4,9-diazaspiro[5,5]undecan-3-one
CID 66784058
4-(2-Fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567620

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(2-hydroxyphenyl)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-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134810679) is (4aS,9aS)-7-[(2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(Cc3ccccc3O)CC[C@@H]2N1c1ccccc1.
What is the InChIKey of (4aS,9aS)-7-[(2-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is MHRDSOYZMWMEBF-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-19-9-5-4-6-16(19)14-22-12-10-18-20(11-13-22)26-15-21(25)23(18)17-7-2-1-3-8-17/h1-9,18,20,24H,10-15H2/t18-,20-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(2-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 352.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(2-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134810679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).