5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C23H24ClN5O3 — CID 135715113

IUPAC5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCN(CC(=O)N1c2ccccc2NC(=O)CC1C)Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C23H24ClN5O3/c1-3-28(12-20-25-18-11-15(24)8-9-16(18)23(32)27-20)13-22(31)29-14(2)10-21(30)26-17-6-4-5-7-19(17)29/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,26,30)(H,25,27,32)
InChIKeyJXDJBOBGQUNAGM-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.16
Rot. Bonds5

About 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 135715113) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID135715113
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCN(CC(=O)N1c2ccccc2NC(=O)CC1C)Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C23H24ClN5O3/c1-3-28(12-20-25-18-11-15(24)8-9-16(18)23(32)27-20)13-22(31)29-14(2)10-21(30)26-17-6-4-5-7-19(17)29/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,26,30)(H,25,27,32)
InChIKeyJXDJBOBGQUNAGM-UHFFFAOYSA-N
XLogP3.16
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 135715113) is 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCN(CC(=O)N1c2ccccc2NC(=O)CC1C)Cc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is JXDJBOBGQUNAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-3-28(12-20-25-18-11-15(24)8-9-16(18)23(32)27-20)13-22(31)29-14(2)10-21(30)26-17-6-4-5-7-19(17)29/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,26,30)(H,25,27,32).
What are the key properties of 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 453.93 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 135715113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).