(3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C30H30N2O4 — CID 23806703

IUPAC(3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESC=CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C30H30N2O4/c1-2-17-30-27(36-28(31-30)23-13-15-25(16-14-23)35-19-8-18-33)26-12-7-6-11-24(26)21-32(29(30)34)20-22-9-4-3-5-10-22/h2-7,9-16,27,33H,1,8,17-21H2/t27-,30-/m1/s1
InChIKeyVXGWFZDGVXDANO-POURPWNDSA-N
MW482.58 g/mol
LogP4.82
Rot. Bonds9

About (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 23806703) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID23806703
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESC=CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C30H30N2O4/c1-2-17-30-27(36-28(31-30)23-13-15-25(16-14-23)35-19-8-18-33)26-12-7-6-11-24(26)21-32(29(30)34)20-22-9-4-3-5-10-22/h2-7,9-16,27,33H,1,8,17-21H2/t27-,30-/m1/s1
InChIKeyVXGWFZDGVXDANO-POURPWNDSA-N
XLogP4.82
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
CID 24868669
(3aS,10bS)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 23836078
(3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 23778371
(4S,5'S)-2-benzyl-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23976187
(3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 130327652
tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
CID 23835328
(3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 24868670
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 24868521
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23835401
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23778373
(4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23920246
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23835864

Frequently Asked Questions

What is the IUPAC name of (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 23806703) is (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is C=CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1CN(Cc1ccccc1)C2=O.
What is the InChIKey of (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is VXGWFZDGVXDANO-POURPWNDSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-2-17-30-27(36-28(31-30)23-13-15-25(16-14-23)35-19-8-18-33)26-12-7-6-11-24(26)21-32(29(30)34)20-22-9-4-3-5-10-22/h2-7,9-16,27,33H,1,8,17-21H2/t27-,30-/m1/s1.
What are the key properties of (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 482.58 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 23806703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).