7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one

C20H19ClFN3O — CID 13450741

IUPAC7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)C1
InChIInChI=1S/C20H19ClFN3O/c1-24-9-8-14(12-24)25-18-7-6-13(21)10-16(18)20(23-11-19(25)26)15-4-2-3-5-17(15)22/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyKEHXHBQNUQZXMX-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.37
Rot. Bonds2

About 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one

7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one (PubChem CID 13450741) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one
PubChem CID13450741
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)C1
InChIInChI=1S/C20H19ClFN3O/c1-24-9-8-14(12-24)25-18-7-6-13(21)10-16(18)20(23-11-19(25)26)15-4-2-3-5-17(15)22/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyKEHXHBQNUQZXMX-UHFFFAOYSA-N
XLogP3.37
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one (CID 13450741) is 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one is CN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)C1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is KEHXHBQNUQZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c1-24-9-8-14(12-24)25-18-7-6-13(21)10-16(18)20(23-11-19(25)26)15-4-2-3-5-17(15)22/h2-7,10,14H,8-9,11-12H2,1H3.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 371.84 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-1-(1-methylpyrrolidin-3-yl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).