(5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C19H17ClF3N3O2 — CID 70225584

IUPAC(5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](OCc2ccccn2)(C(F)(F)F)CN1C1CC1
InChIInChI=1S/C19H17ClF3N3O2/c20-12-4-7-16-15(9-12)18(19(21,22)23,28-10-13-3-1-2-8-24-13)11-26(14-5-6-14)17(27)25-16/h1-4,7-9,14H,5-6,10-11H2,(H,25,27)/t18-/m1/s1
InChIKeyIQELWBZCFMXVCQ-GOSISDBHSA-N
MW411.81 g/mol
LogP4.72
Rot. Bonds4

About (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

(5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 70225584) has the molecular formula C19H17ClF3N3O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID70225584
Molecular FormulaC19H17ClF3N3O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name(5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](OCc2ccccn2)(C(F)(F)F)CN1C1CC1
InChIInChI=1S/C19H17ClF3N3O2/c20-12-4-7-16-15(9-12)18(19(21,22)23,28-10-13-3-1-2-8-24-13)11-26(14-5-6-14)17(27)25-16/h1-4,7-9,14H,5-6,10-11H2,(H,25,27)/t18-/m1/s1
InChIKeyIQELWBZCFMXVCQ-GOSISDBHSA-N
XLogP4.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 70225584) is (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2[C@@](OCc2ccccn2)(C(F)(F)F)CN1C1CC1.
What is the InChIKey of (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is IQELWBZCFMXVCQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2/c20-12-4-7-16-15(9-12)18(19(21,22)23,28-10-13-3-1-2-8-24-13)11-26(14-5-6-14)17(27)25-16/h1-4,7-9,14H,5-6,10-11H2,(H,25,27)/t18-/m1/s1.
What are the key properties of (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
(5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 411.81 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70225584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).