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

C27H20ClF2N3O2 — CID 4681858

IUPAC7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2ccccc2F)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C27H20ClF2N3O2/c1-15-27(34)33(14-23-16(2)35-26(32-23)19-8-4-6-10-22(19)30)24-12-11-17(28)13-20(24)25(31-15)18-7-3-5-9-21(18)29/h3-13,15H,14H2,1-2H3
InChIKeyDOCRCHDVODWNSZ-UHFFFAOYSA-N
MW491.93 g/mol
LogP6.35
Rot. Bonds4

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

7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 4681858) has the molecular formula C27H20ClF2N3O2 and a molecular weight of 491.93 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID4681858
Molecular FormulaC27H20ClF2N3O2
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Name7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2ccccc2F)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C27H20ClF2N3O2/c1-15-27(34)33(14-23-16(2)35-26(32-23)19-8-4-6-10-22(19)30)24-12-11-17(28)13-20(24)25(31-15)18-7-3-5-9-21(18)29/h3-13,15H,14H2,1-2H3
InChIKeyDOCRCHDVODWNSZ-UHFFFAOYSA-N
XLogP6.35
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 4053468
7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 135986008
7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 122174987
7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42191614
(3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one
CID 54545945
5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 172508947
3-chloro-N-[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110641258
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 3525606

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one (CID 4681858) is 7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one is Cc1oc(-c2ccccc2F)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is DOCRCHDVODWNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N3O2/c1-15-27(34)33(14-23-16(2)35-26(32-23)19-8-4-6-10-22(19)30)24-12-11-17(28)13-20(24)25(31-15)18-7-3-5-9-21(18)29/h3-13,15H,14H2,1-2H3.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 491.93 g/mol, XLogP of 6.35, 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)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4681858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).