7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C25H22F2N2O3 — CID 5101221

IUPAC7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)Oc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H22F2N2O3/c1-15(2)32-20-10-5-17(6-11-20)25(31)29-14-23(30)28-22-12-9-19(27)13-21(22)24(29)16-3-7-18(26)8-4-16/h3-13,15,24H,14H2,1-2H3,(H,28,30)
InChIKeyKXPDXVISWMLAJO-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.94
Rot. Bonds4

About 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 5101221) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID5101221
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)Oc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H22F2N2O3/c1-15(2)32-20-10-5-17(6-11-20)25(31)29-14-23(30)28-22-12-9-19(27)13-21(22)24(29)16-3-7-18(26)8-4-16/h3-13,15,24H,14H2,1-2H3,(H,28,30)
InChIKeyKXPDXVISWMLAJO-UHFFFAOYSA-N
XLogP4.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 5101221) is 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(C)Oc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1.
What is the InChIKey of 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is KXPDXVISWMLAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-15(2)32-20-10-5-17(6-11-20)25(31)29-14-23(30)28-22-12-9-19(27)13-21(22)24(29)16-3-7-18(26)8-4-16/h3-13,15,24H,14H2,1-2H3,(H,28,30).
What are the key properties of 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 436.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 5101221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).