3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one

C21H26ClN3O3 — CID 110169052

IUPAC3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(CCCNC(C)(CO)CO)c2ccc(Cl)cc21
InChIInChI=1S/C21H26ClN3O3/c1-21(13-26,14-27)23-10-5-11-25-17-7-4-3-6-16(17)20(28)24(2)19-12-15(22)8-9-18(19)25/h3-4,6-9,12,23,26-27H,5,10-11,13-14H2,1-2H3
InChIKeyGYMSNSBXVNDBQM-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.79
Rot. Bonds7

About 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one

3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one (PubChem CID 110169052) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
PubChem CID110169052
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(CCCNC(C)(CO)CO)c2ccc(Cl)cc21
InChIInChI=1S/C21H26ClN3O3/c1-21(13-26,14-27)23-10-5-11-25-17-7-4-3-6-16(17)20(28)24(2)19-12-15(22)8-9-18(19)25/h3-4,6-9,12,23,26-27H,5,10-11,13-14H2,1-2H3
InChIKeyGYMSNSBXVNDBQM-UHFFFAOYSA-N
XLogP2.79
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one
CID 155368170
ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate
CID 155733718
4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175709578
tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010077
4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
CID 18799331
2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 138398212
3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 110168899
4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175709564
tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010135
11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one
CID 155368234
6-chloro-1-[3-(ethylamino)propyl]indole-2,3-dione
CID 61388444
tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010167

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one (CID 110169052) is 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(CCCNC(C)(CO)CO)c2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is GYMSNSBXVNDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-21(13-26,14-27)23-10-5-11-25-17-7-4-3-6-16(17)20(28)24(2)19-12-15(22)8-9-18(19)25/h3-4,6-9,12,23,26-27H,5,10-11,13-14H2,1-2H3.
What are the key properties of 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one?
3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 403.91 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 110169052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).