(3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H23FN8O2S — CID 155136255

IUPAC(3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ncc(-c2sc(C3CCC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C29H23FN8O2S/c1-15-31-13-18(14-32-15)24-23(35-28(41-24)17-9-5-10-17)27-37-38-29(40-27)36-25-26(39)34-22-19(11-6-12-20(22)30)21(33-25)16-7-3-2-4-8-16/h2-4,6-8,11-14,17,25H,5,9-10H2,1H3,(H,34,39)(H,36,38)/t25-/m0/s1
InChIKeyLENSYMNOZJOLSE-VWLOTQADSA-N
MW566.62 g/mol
LogP5.59
Rot. Bonds6

About (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155136255) has the molecular formula C29H23FN8O2S and a molecular weight of 566.62 g/mol. Its IUPAC name is (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155136255
Molecular FormulaC29H23FN8O2S
Molecular Weight566.62 g/mol
Exact Mass566.16
IUPAC Name(3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ncc(-c2sc(C3CCC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C29H23FN8O2S/c1-15-31-13-18(14-32-15)24-23(35-28(41-24)17-9-5-10-17)27-37-38-29(40-27)36-25-26(39)34-22-19(11-6-12-20(22)30)21(33-25)16-7-3-2-4-8-16/h2-4,6-8,11-14,17,25H,5,9-10H2,1H3,(H,34,39)(H,36,38)/t25-/m0/s1
InChIKeyLENSYMNOZJOLSE-VWLOTQADSA-N
XLogP5.59
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155136255) is (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ncc(-c2sc(C3CCC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1.
What is the InChIKey of (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LENSYMNOZJOLSE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23FN8O2S/c1-15-31-13-18(14-32-15)24-23(35-28(41-24)17-9-5-10-17)27-37-38-29(40-27)36-25-26(39)34-22-19(11-6-12-20(22)30)21(33-25)16-7-3-2-4-8-16/h2-4,6-8,11-14,17,25H,5,9-10H2,1H3,(H,34,39)(H,36,38)/t25-/m0/s1.
What are the key properties of (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 566.62 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155136255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).