4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one

C25H22ClN5O4 — CID 58984700

IUPAC4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C1CN(C(=O)c2ccc(OCCO)cc2Cl)c2ccccc2CN1Cn1nnc2ccccc21
InChIInChI=1S/C25H22ClN5O4/c26-20-13-18(35-12-11-32)9-10-19(20)25(34)30-15-24(33)29(14-17-5-1-3-7-22(17)30)16-31-23-8-4-2-6-21(23)27-28-31/h1-10,13,32H,11-12,14-16H2
InChIKeyGSBQTWNQJPFQEG-UHFFFAOYSA-N
MW491.94 g/mol
LogP3.10
Rot. Bonds6

About 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one

4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one (PubChem CID 58984700) has the molecular formula C25H22ClN5O4 and a molecular weight of 491.94 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
PubChem CID58984700
Molecular FormulaC25H22ClN5O4
Molecular Weight491.94 g/mol
Exact Mass491.14
IUPAC Name4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C1CN(C(=O)c2ccc(OCCO)cc2Cl)c2ccccc2CN1Cn1nnc2ccccc21
InChIInChI=1S/C25H22ClN5O4/c26-20-13-18(35-12-11-32)9-10-19(20)25(34)30-15-24(33)29(14-17-5-1-3-7-22(17)30)16-31-23-8-4-2-6-21(23)27-28-31/h1-10,13,32H,11-12,14-16H2
InChIKeyGSBQTWNQJPFQEG-UHFFFAOYSA-N
XLogP3.10
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one (CID 58984700) is 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one is O=C1CN(C(=O)c2ccc(OCCO)cc2Cl)c2ccccc2CN1Cn1nnc2ccccc21.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The InChIKey is GSBQTWNQJPFQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4/c26-20-13-18(35-12-11-32)9-10-19(20)25(34)30-15-24(33)29(14-17-5-1-3-7-22(17)30)16-31-23-8-4-2-6-21(23)27-28-31/h1-10,13,32H,11-12,14-16H2.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one has a molecular weight of 491.94 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 58984700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).