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

C27H21ClFN3O2 — CID 15945507

IUPAC7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2ccccc2)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C27H21ClFN3O2/c1-16-27(33)32(15-23-17(2)34-26(31-23)18-8-4-3-5-9-18)24-13-12-19(28)14-21(24)25(30-16)20-10-6-7-11-22(20)29/h3-14,16H,15H2,1-2H3
InChIKeyTXJQAEGIEDWXFX-UHFFFAOYSA-N
MW473.94 g/mol
LogP6.22
Rot. Bonds4

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

7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 15945507) has the molecular formula C27H21ClFN3O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-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-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID15945507
Molecular FormulaC27H21ClFN3O2
Molecular Weight473.94 g/mol
Exact Mass473.13
IUPAC Name7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2ccccc2)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C27H21ClFN3O2/c1-16-27(33)32(15-23-17(2)34-26(31-23)18-8-4-3-5-9-18)24-13-12-19(28)14-21(24)25(30-16)20-10-6-7-11-22(20)29/h3-14,16H,15H2,1-2H3
InChIKeyTXJQAEGIEDWXFX-UHFFFAOYSA-N
XLogP6.22
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 56.22
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-phenyl-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-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one (CID 15945507) is 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-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-phenyl-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-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one is Cc1oc(-c2ccccc2)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is TXJQAEGIEDWXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O2/c1-16-27(33)32(15-23-17(2)34-26(31-23)18-8-4-3-5-9-18)24-13-12-19(28)14-21(24)25(30-16)20-10-6-7-11-22(20)29/h3-14,16H,15H2,1-2H3.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 473.94 g/mol, XLogP of 6.22, 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-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 15945507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).