7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H15ClF3N3O2 — CID 22318011

IUPAC7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccnc(CO)c3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIInChI=1S/C22H15ClF3N3O2/c23-17-9-20-19(8-16(17)22(24,25)26)29-21(31)10-18(28-20)14-3-1-2-12(6-14)13-4-5-27-15(7-13)11-30/h1-9,30H,10-11H2,(H,29,31)
InChIKeyXGEQCKYMQAGARV-UHFFFAOYSA-N
MW445.83 g/mol
LogP5.38
Rot. Bonds3

About 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22318011) has the molecular formula C22H15ClF3N3O2 and a molecular weight of 445.83 g/mol. Its IUPAC name is 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22318011
Molecular FormulaC22H15ClF3N3O2
Molecular Weight445.83 g/mol
Exact Mass445.08
IUPAC Name7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccnc(CO)c3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIInChI=1S/C22H15ClF3N3O2/c23-17-9-20-19(8-16(17)22(24,25)26)29-21(31)10-18(28-20)14-3-1-2-12(6-14)13-4-5-27-15(7-13)11-30/h1-9,30H,10-11H2,(H,29,31)
InChIKeyXGEQCKYMQAGARV-UHFFFAOYSA-N
XLogP5.38
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22318011) is 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3ccnc(CO)c3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1.
What is the InChIKey of 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is XGEQCKYMQAGARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2/c23-17-9-20-19(8-16(17)22(24,25)26)29-21(31)10-18(28-20)14-3-1-2-12(6-14)13-4-5-27-15(7-13)11-30/h1-9,30H,10-11H2,(H,29,31).
What are the key properties of 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 445.83 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22318011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).