8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one

C22H23ClN6O2 — CID 18613152

IUPAC8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCCN(C)c1cc2c(cc1Cl)NC(=O)CC(c1cccc(-n3ncnc3CO)c1)=N2
InChIInChI=1S/C22H23ClN6O2/c1-3-7-28(2)20-10-19-18(9-16(20)23)27-22(31)11-17(26-19)14-5-4-6-15(8-14)29-21(12-30)24-13-25-29/h4-6,8-10,13,30H,3,7,11-12H2,1-2H3,(H,27,31)
InChIKeyVUZQOAXTGJJJJI-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.72
Rot. Bonds6

About 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18613152) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18613152
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCCN(C)c1cc2c(cc1Cl)NC(=O)CC(c1cccc(-n3ncnc3CO)c1)=N2
InChIInChI=1S/C22H23ClN6O2/c1-3-7-28(2)20-10-19-18(9-16(20)23)27-22(31)11-17(26-19)14-5-4-6-15(8-14)29-21(12-30)24-13-25-29/h4-6,8-10,13,30H,3,7,11-12H2,1-2H3,(H,27,31)
InChIKeyVUZQOAXTGJJJJI-UHFFFAOYSA-N
XLogP3.72
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18613152) is 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one is CCCN(C)c1cc2c(cc1Cl)NC(=O)CC(c1cccc(-n3ncnc3CO)c1)=N2.
What is the InChIKey of 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is VUZQOAXTGJJJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-3-7-28(2)20-10-19-18(9-16(20)23)27-22(31)11-17(26-19)14-5-4-6-15(8-14)29-21(12-30)24-13-25-29/h4-6,8-10,13,30H,3,7,11-12H2,1-2H3,(H,27,31).
What are the key properties of 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one?
8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 438.92 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18613152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).