3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C30H30N4O4 — CID 23393950

IUPAC3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=CC1CCCN1C2=O
InChIInChI=1S/C30H30N4O4/c1-36-27-17-23-26(31-19-21-7-6-14-34(21)30(23)35)18-28(27)38-16-5-4-15-37-22-12-10-20(11-13-22)29-32-24-8-2-3-9-25(24)33-29/h2-3,8-13,17-19,21H,4-7,14-16H2,1H3,(H,32,33)
InChIKeyOAPUSASAMRJKAQ-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.80
Rot. Bonds9

About 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 23393950) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID23393950
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=CC1CCCN1C2=O
InChIInChI=1S/C30H30N4O4/c1-36-27-17-23-26(31-19-21-7-6-14-34(21)30(23)35)18-28(27)38-16-5-4-15-37-22-12-10-20(11-13-22)29-32-24-8-2-3-9-25(24)33-29/h2-3,8-13,17-19,21H,4-7,14-16H2,1H3,(H,32,33)
InChIKeyOAPUSASAMRJKAQ-UHFFFAOYSA-N
XLogP5.80
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(4-aminophenyl)-1-methylimidazole-2-carboxamide
CID 155429461
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
CID 155429503
2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 9953922
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]phenyl]imidazole-2-carboxamide
CID 155566255
N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamide
CID 751094
1H-Indole-2-carboxamide,3,5,11a-tetrahydro-7-methoxy-5-oxo-1H-pyrrolo [2,1-c][1,4]benzodiazepin-8-yl]oxy]propyl]-, stereoisomer
CID 396779
3,4-dimethoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 1262390
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2880709
7-methoxy-8-(3-4-[6-(4-methylhexahydro-1-pyrazinyl)-1H-benzo [d]imidazol-2-yl]phenoxypropoxy)-(11aS)-2,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one
CID 10326157
N-[2-(1H-benzimidazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 17497689
N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 24769779
(11aR)-7-methoxy-8-(5-[2-(-1H-2-furyl)-1H-benzo[d]imidazol-1-yl]pentyloxy)-2,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one
CID 25008105

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 23393950) is 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=CC1CCCN1C2=O.
What is the InChIKey of 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is OAPUSASAMRJKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-36-27-17-23-26(31-19-21-7-6-14-34(21)30(23)35)18-28(27)38-16-5-4-15-37-22-12-10-20(11-13-22)29-32-24-8-2-3-9-25(24)33-29/h2-3,8-13,17-19,21H,4-7,14-16H2,1H3,(H,32,33).
What are the key properties of 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 510.59 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 23393950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).