11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one

C18H20ClN3O2 — CID 155368170

IUPAC11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one
SMILESNCCCN1c2ccccc2C(=O)N(CCO)c2ccc(Cl)cc21
InChIInChI=1S/C18H20ClN3O2/c19-13-6-7-16-17(12-13)21(9-3-8-20)15-5-2-1-4-14(15)18(24)22(16)10-11-23/h1-2,4-7,12,23H,3,8-11,20H2
InChIKeyZQXQMYUHCNJLSV-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.78
Rot. Bonds5

About 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one

11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one (PubChem CID 155368170) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one
PubChem CID155368170
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one
SMILESNCCCN1c2ccccc2C(=O)N(CCO)c2ccc(Cl)cc21
InChIInChI=1S/C18H20ClN3O2/c19-13-6-7-16-17(12-13)21(9-3-8-20)15-5-2-1-4-14(15)18(24)22(16)10-11-23/h1-2,4-7,12,23H,3,8-11,20H2
InChIKeyZQXQMYUHCNJLSV-UHFFFAOYSA-N
XLogP2.78
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one
CID 155368234
3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
CID 110169052
2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 138398212
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
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
6-chloro-1-(5-hydroxypentyl)indole-2,3-dione
CID 55134041
ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid
CID 167585952
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
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
3-(3-chlorophenothiazin-10-yl)propan-1-ol
CID 163458253
benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
CID 139145891

Frequently Asked Questions

What is the IUPAC name of 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one (CID 155368170) is 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one is NCCCN1c2ccccc2C(=O)N(CCO)c2ccc(Cl)cc21.
What is the InChIKey of 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is ZQXQMYUHCNJLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-13-6-7-16-17(12-13)21(9-3-8-20)15-5-2-1-4-14(15)18(24)22(16)10-11-23/h1-2,4-7,12,23H,3,8-11,20H2.
What are the key properties of 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one?
11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 345.83 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155368170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).