(3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one

C24H27F2N5O — CID 143837123

IUPAC(3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one
SMILESCN[C@@H](CC(=O)N1Cc2ccccc2-n2nncc2C1)Cc1cc(F)c(C(C)C)cc1F
InChIInChI=1S/C24H27F2N5O/c1-15(2)20-11-21(25)17(9-22(20)26)8-18(27-3)10-24(32)30-13-16-6-4-5-7-23(16)31-19(14-30)12-28-29-31/h4-7,9,11-12,15,18,27H,8,10,13-14H2,1-3H3/t18-/m1/s1
InChIKeyKHUMNGULBSUQHM-GOSISDBHSA-N
MW439.51 g/mol
LogP3.73
Rot. Bonds6

About (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one

(3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one (PubChem CID 143837123) has the molecular formula C24H27F2N5O and a molecular weight of 439.51 g/mol. Its IUPAC name is (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one.

Molecular Properties

Compound Name(3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one
PubChem CID143837123
Molecular FormulaC24H27F2N5O
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name(3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one
SMILESCN[C@@H](CC(=O)N1Cc2ccccc2-n2nncc2C1)Cc1cc(F)c(C(C)C)cc1F
InChIInChI=1S/C24H27F2N5O/c1-15(2)20-11-21(25)17(9-22(20)26)8-18(27-3)10-24(32)30-13-16-6-4-5-7-23(16)31-19(14-30)12-28-29-31/h4-7,9,11-12,15,18,27H,8,10,13-14H2,1-3H3/t18-/m1/s1
InChIKeyKHUMNGULBSUQHM-GOSISDBHSA-N
XLogP3.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one?
The IUPAC name of (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one (CID 143837123) is (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one.
What is the SMILES notation for (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one?
The canonical SMILES for (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one is CN[C@@H](CC(=O)N1Cc2ccccc2-n2nncc2C1)Cc1cc(F)c(C(C)C)cc1F.
What is the InChIKey of (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one?
The InChIKey is KHUMNGULBSUQHM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27F2N5O/c1-15(2)20-11-21(25)17(9-22(20)26)8-18(27-3)10-24(32)30-13-16-6-4-5-7-23(16)31-19(14-30)12-28-29-31/h4-7,9,11-12,15,18,27H,8,10,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one?
(3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one has a molecular weight of 439.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one is sourced from PubChem (CID 143837123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).