(4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one

C20H22N2O5 — CID 126757652

IUPAC(4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one
SMILESCOc1cc2c(cc1OCc1ccccc1)NC(=O)[C@@H]1COCCN1C2O
InChIInChI=1S/C20H22N2O5/c1-25-17-9-14-15(10-18(17)27-11-13-5-3-2-4-6-13)21-19(23)16-12-26-8-7-22(16)20(14)24/h2-6,9-10,16,20,24H,7-8,11-12H2,1H3,(H,21,23)/t16-,20?/m0/s1
InChIKeyQRNKBVCNKKCQEQ-DJZRFWRSSA-N
MW370.41 g/mol
LogP1.92
Rot. Bonds4

About (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one

(4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one (PubChem CID 126757652) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one.

Molecular Properties

Compound Name(4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one
PubChem CID126757652
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one
SMILESCOc1cc2c(cc1OCc1ccccc1)NC(=O)[C@@H]1COCCN1C2O
InChIInChI=1S/C20H22N2O5/c1-25-17-9-14-15(10-18(17)27-11-13-5-3-2-4-6-13)21-19(23)16-12-26-8-7-22(16)20(14)24/h2-6,9-10,16,20,24H,7-8,11-12H2,1H3,(H,21,23)/t16-,20?/m0/s1
InChIKeyQRNKBVCNKKCQEQ-DJZRFWRSSA-N
XLogP1.92
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11S)-5-methoxy-6-phenylmethoxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione
CID 146569290
(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
CID 134566290
2-[(6,7-dimethoxy-2-oxo-3-phenylmethoxy-3,4-dihydro-1H-quinolin-4-yl)amino]acetic acid
CID 15485002
(3R,4S)-7-methoxy-4-phenyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544355
3-(5-methoxy-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342515
5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine
CID 135296695
(3R)-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroquinolin-3-ol
CID 102281148
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methyl-1,3-diazinan-2-one
CID 155170009
(3R)-3-(3-methoxy-4-phenylmethoxyphenyl)morpholine
CID 171192902

Frequently Asked Questions

What is the IUPAC name of (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one?
The IUPAC name of (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one (CID 126757652) is (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one.
What is the SMILES notation for (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one?
The canonical SMILES for (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one is COc1cc2c(cc1OCc1ccccc1)NC(=O)[C@@H]1COCCN1C2O.
What is the InChIKey of (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one?
The InChIKey is QRNKBVCNKKCQEQ-DJZRFWRSSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-25-17-9-14-15(10-18(17)27-11-13-5-3-2-4-6-13)21-19(23)16-12-26-8-7-22(16)20(14)24/h2-6,9-10,16,20,24H,7-8,11-12H2,1H3,(H,21,23)/t16-,20?/m0/s1.
What are the key properties of (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one?
(4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one has a molecular weight of 370.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one is sourced from PubChem (CID 126757652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).