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

C26H25F3N4O2 — CID 22317481

IUPAC4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2
InChIInChI=1S/C26H25F3N4O2/c1-3-9-33(2)24-13-23-22(12-20(24)26(27,28)29)32-25(35)14-21(31-23)18-6-4-5-16(10-18)17-7-8-30-19(11-17)15-34/h4-8,10-13,34H,3,9,14-15H2,1-2H3,(H,32,35)
InChIKeyKQWRDWWIMQNXKA-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.57
Rot. Bonds6

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

4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317481) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317481
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2
InChIInChI=1S/C26H25F3N4O2/c1-3-9-33(2)24-13-23-22(12-20(24)26(27,28)29)32-25(35)14-21(31-23)18-6-4-5-16(10-18)17-7-8-30-19(11-17)15-34/h4-8,10-13,34H,3,9,14-15H2,1-2H3,(H,32,35)
InChIKeyKQWRDWWIMQNXKA-UHFFFAOYSA-N
XLogP5.57
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317481) is 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CCCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2.
What is the InChIKey of 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is KQWRDWWIMQNXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-3-9-33(2)24-13-23-22(12-20(24)26(27,28)29)32-25(35)14-21(31-23)18-6-4-5-16(10-18)17-7-8-30-19(11-17)15-34/h4-8,10-13,34H,3,9,14-15H2,1-2H3,(H,32,35).
What are the key properties of 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 482.51 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).