(12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one

C24H24N2O3 — CID 163854733

IUPAC(12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1ccccc1)NC[C@@H]1CC3C=CC=CC3N1C2=O
InChIInChI=1S/C24H24N2O3/c1-28-22-12-19-20(13-23(22)29-15-16-7-3-2-4-8-16)25-14-18-11-17-9-5-6-10-21(17)26(18)24(19)27/h2-10,12-13,17-18,21,25H,11,14-15H2,1H3/t17?,18-,21?/m0/s1
InChIKeyOXIXFMDTHCPVRZ-WBTXTPOCSA-N
MW388.47 g/mol
LogP4.03
Rot. Bonds4

About (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 163854733) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID163854733
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1ccccc1)NC[C@@H]1CC3C=CC=CC3N1C2=O
InChIInChI=1S/C24H24N2O3/c1-28-22-12-19-20(13-23(22)29-15-16-7-3-2-4-8-16)25-14-18-11-17-9-5-6-10-21(17)26(18)24(19)27/h2-10,12-13,17-18,21,25H,11,14-15H2,1H3/t17?,18-,21?/m0/s1
InChIKeyOXIXFMDTHCPVRZ-WBTXTPOCSA-N
XLogP4.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
CID 134566290
CID 162186385
CID 162186385
(6aS)-3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 166072957
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478537
(3R)-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroquinolin-3-ol
CID 102281148
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409893
4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 175944059
(6aS)-2-methoxy-3-[[6-[(2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-2-pyridinyl]methoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 126640852
N-[3-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)propanamide
CID 139542542
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478531
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126613411

Frequently Asked Questions

What is the IUPAC name of (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 163854733) is (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1ccccc1)NC[C@@H]1CC3C=CC=CC3N1C2=O.
What is the InChIKey of (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is OXIXFMDTHCPVRZ-WBTXTPOCSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-28-22-12-19-20(13-23(22)29-15-16-7-3-2-4-8-16)25-14-18-11-17-9-5-6-10-21(17)26(18)24(19)27/h2-10,12-13,17-18,21,25H,11,14-15H2,1H3/t17?,18-,21?/m0/s1.
What are the key properties of (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 388.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 163854733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).