7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one

C27H20Cl2FN3O2 — CID 20876409

IUPAC7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C27H20Cl2FN3O2/c1-15-27(34)33(14-23-16(2)35-26(32-23)17-6-5-7-18(28)12-17)24-11-10-19(29)13-21(24)25(31-15)20-8-3-4-9-22(20)30/h3-13,15H,14H2,1-2H3
InChIKeyOWLSLZPXKLTXDV-UHFFFAOYSA-N
MW508.38 g/mol
LogP6.87
Rot. Bonds4

About 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one

7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 20876409) has the molecular formula C27H20Cl2FN3O2 and a molecular weight of 508.38 g/mol. Its IUPAC name is 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID20876409
Molecular FormulaC27H20Cl2FN3O2
Molecular Weight508.38 g/mol
Exact Mass507.09
IUPAC Name7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C27H20Cl2FN3O2/c1-15-27(34)33(14-23-16(2)35-26(32-23)17-6-5-7-18(28)12-17)24-11-10-19(29)13-21(24)25(31-15)20-8-3-4-9-22(20)30/h3-13,15H,14H2,1-2H3
InChIKeyOWLSLZPXKLTXDV-UHFFFAOYSA-N
XLogP6.87
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one (CID 20876409) is 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one is Cc1oc(-c2cccc(Cl)c2)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is OWLSLZPXKLTXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FN3O2/c1-15-27(34)33(14-23-16(2)35-26(32-23)17-6-5-7-18(28)12-17)24-11-10-19(29)13-21(24)25(31-15)20-8-3-4-9-22(20)30/h3-13,15H,14H2,1-2H3.
What are the key properties of 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 508.38 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20876409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).