(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H24F3N7O2 — CID 165022307

IUPAC(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1C2CN(c3cc(C(F)(F)F)cnc3-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5NC4=O)o3)CC12
InChIInChI=1S/C29H24F3N7O2/c1-15-19-13-39(14-20(15)19)22-11-17(29(30,31)32)12-33-24(22)27-37-38-28(41-27)36-25-26(40)34-21-10-6-5-9-18(21)23(35-25)16-7-3-2-4-8-16/h2-12,15,19-20,25H,13-14H2,1H3,(H,34,40)(H,36,38)/t15?,19?,20?,25-/m1/s1
InChIKeyLITBRWHPDLGGPE-JTTOADQZSA-N
MW559.55 g/mol
LogP5.08
Rot. Bonds5

About (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 165022307) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID165022307
Molecular FormulaC29H24F3N7O2
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC Name(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1C2CN(c3cc(C(F)(F)F)cnc3-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5NC4=O)o3)CC12
InChIInChI=1S/C29H24F3N7O2/c1-15-19-13-39(14-20(15)19)22-11-17(29(30,31)32)12-33-24(22)27-37-38-28(41-27)36-25-26(40)34-21-10-6-5-9-18(21)23(35-25)16-7-3-2-4-8-16/h2-12,15,19-20,25H,13-14H2,1H3,(H,34,40)(H,36,38)/t15?,19?,20?,25-/m1/s1
InChIKeyLITBRWHPDLGGPE-JTTOADQZSA-N
XLogP5.08
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-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 (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 165022307) is (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC1C2CN(c3cc(C(F)(F)F)cnc3-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5NC4=O)o3)CC12.
What is the InChIKey of (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LITBRWHPDLGGPE-JTTOADQZSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-15-19-13-39(14-20(15)19)22-11-17(29(30,31)32)12-33-24(22)27-37-38-28(41-27)36-25-26(40)34-21-10-6-5-9-18(21)23(35-25)16-7-3-2-4-8-16/h2-12,15,19-20,25H,13-14H2,1H3,(H,34,40)(H,36,38)/t15?,19?,20?,25-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 559.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 165022307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).