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

C24H30N2O2 — CID 134805526

IUPAC(4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(CCCc3ccccc3)CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C24H30N2O2/c27-24-19-28-23-14-17-25(15-7-12-20-8-3-1-4-9-20)16-13-22(23)26(24)18-21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2/t22-,23-/m0/s1
InChIKeyDHQICWFGOGVUIN-GOTSBHOMSA-N
MW378.52 g/mol
LogP3.51
Rot. Bonds6

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

(4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134805526) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-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-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134805526
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(CCCc3ccccc3)CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C24H30N2O2/c27-24-19-28-23-14-17-25(15-7-12-20-8-3-1-4-9-20)16-13-22(23)26(24)18-21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2/t22-,23-/m0/s1
InChIKeyDHQICWFGOGVUIN-GOTSBHOMSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806513
(4aS,9aS)-4-benzyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805514
(4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134808928
1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
CID 151179103
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
(4aR,7aR)-4-benzyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 155985802
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 165147215
4-(chloromethyl)-1-(3-phenylpropyl)piperidine
CID 55183322
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(4aR,7aR)-4-benzyl-6-(1H-pyrazol-5-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110112078
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
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-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-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134805526) is (4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(CCCc3ccccc3)CC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is DHQICWFGOGVUIN-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-24-19-28-23-14-17-25(15-7-12-20-8-3-1-4-9-20)16-13-22(23)26(24)18-21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2/t22-,23-/m0/s1.
What are the key properties of (4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 378.52 g/mol, XLogP of 3.51, 6 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-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134805526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).