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

C28H23ClFN3O2 — CID 4681861

IUPAC7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1ccccc1-c1nc(CN2C(=O)C(C)N=C(c3ccccc3F)c3cc(Cl)ccc32)c(C)o1
InChIInChI=1S/C28H23ClFN3O2/c1-16-8-4-5-9-20(16)27-32-24(18(3)35-27)15-33-25-13-12-19(29)14-22(25)26(31-17(2)28(33)34)21-10-6-7-11-23(21)30/h4-14,17H,15H2,1-3H3
InChIKeyWQRJLUKCZSUCOZ-UHFFFAOYSA-N
MW487.96 g/mol
LogP6.52
Rot. Bonds4

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

7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 4681861) has the molecular formula C28H23ClFN3O2 and a molecular weight of 487.96 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID4681861
Molecular FormulaC28H23ClFN3O2
Molecular Weight487.96 g/mol
Exact Mass487.15
IUPAC Name7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1ccccc1-c1nc(CN2C(=O)C(C)N=C(c3ccccc3F)c3cc(Cl)ccc32)c(C)o1
InChIInChI=1S/C28H23ClFN3O2/c1-16-8-4-5-9-20(16)27-32-24(18(3)35-27)15-33-25-13-12-19(29)14-22(25)26(31-17(2)28(33)34)21-10-6-7-11-23(21)30/h4-14,17H,15H2,1-3H3
InChIKeyWQRJLUKCZSUCOZ-UHFFFAOYSA-N
XLogP6.52
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one (CID 4681861) is 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one is Cc1ccccc1-c1nc(CN2C(=O)C(C)N=C(c3ccccc3F)c3cc(Cl)ccc32)c(C)o1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is WQRJLUKCZSUCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O2/c1-16-8-4-5-9-20(16)27-32-24(18(3)35-27)15-33-25-13-12-19(29)14-22(25)26(31-17(2)28(33)34)21-10-6-7-11-23(21)30/h4-14,17H,15H2,1-3H3.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 487.96 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4681861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).