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

C29H23FN8O2S — CID 155136269

IUPAC(3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ncc(-c2sc(C3(C)CC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C29H23FN8O2S/c1-15-31-13-17(14-32-15)23-22(35-27(41-23)29(2)11-12-29)26-37-38-28(40-26)36-24-25(39)34-21-18(9-6-10-19(21)30)20(33-24)16-7-4-3-5-8-16/h3-10,13-14,24H,11-12H2,1-2H3,(H,34,39)(H,36,38)/t24-/m0/s1
InChIKeyLEXRCTHVUVNSEA-DEOSSOPVSA-N
MW566.62 g/mol
LogP5.38
Rot. Bonds6

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

(3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155136269) has the molecular formula C29H23FN8O2S and a molecular weight of 566.62 g/mol. Its IUPAC name is (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155136269
Molecular FormulaC29H23FN8O2S
Molecular Weight566.62 g/mol
Exact Mass566.16
IUPAC Name(3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ncc(-c2sc(C3(C)CC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C29H23FN8O2S/c1-15-31-13-17(14-32-15)23-22(35-27(41-23)29(2)11-12-29)26-37-38-28(40-26)36-24-25(39)34-21-18(9-6-10-19(21)30)20(33-24)16-7-4-3-5-8-16/h3-10,13-14,24H,11-12H2,1-2H3,(H,34,39)(H,36,38)/t24-/m0/s1
InChIKeyLEXRCTHVUVNSEA-DEOSSOPVSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-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)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155136269) is (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ncc(-c2sc(C3(C)CC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1.
What is the InChIKey of (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LEXRCTHVUVNSEA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H23FN8O2S/c1-15-31-13-17(14-32-15)23-22(35-27(41-23)29(2)11-12-29)26-37-38-28(40-26)36-24-25(39)34-21-18(9-6-10-19(21)30)20(33-24)16-7-4-3-5-8-16/h3-10,13-14,24H,11-12H2,1-2H3,(H,34,39)(H,36,38)/t24-/m0/s1.
What are the key properties of (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 566.62 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-fluoro-3-[[5-[2-(1-methylcyclopropyl)-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155136269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).