(3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H24F3N7O3 — CID 134461353

IUPAC(3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CC3CCC(C2)O3)o1
InChIInChI=1S/C29H24F3N7O3/c30-29(31,32)17-12-22(39-14-18-10-11-19(15-39)41-18)24(33-13-17)27-37-38-28(42-27)36-25-26(40)34-21-9-5-4-8-20(21)23(35-25)16-6-2-1-3-7-16/h1-9,12-13,18-19,25H,10-11,14-15H2,(H,34,40)(H,36,38)/t18?,19?,25-/m1/s1
InChIKeyRYJWLMXHRYYOCZ-ZPHNUYGRSA-N
MW575.55 g/mol
LogP4.75
Rot. Bonds5

About (3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-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-(8-oxa-3-azabicyclo[3.2.1]octan-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 134461353) has the molecular formula C29H24F3N7O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461353
Molecular FormulaC29H24F3N7O3
Molecular Weight575.55 g/mol
Exact Mass575.19
IUPAC Name(3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CC3CCC(C2)O3)o1
InChIInChI=1S/C29H24F3N7O3/c30-29(31,32)17-12-22(39-14-18-10-11-19(15-39)41-18)24(33-13-17)27-37-38-28(42-27)36-25-26(40)34-21-9-5-4-8-20(21)23(35-25)16-6-2-1-3-7-16/h1-9,12-13,18-19,25H,10-11,14-15H2,(H,34,40)(H,36,38)/t18?,19?,25-/m1/s1
InChIKeyRYJWLMXHRYYOCZ-ZPHNUYGRSA-N
XLogP4.75
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-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-(8-oxa-3-azabicyclo[3.2.1]octan-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461353) is (3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-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-(8-oxa-3-azabicyclo[3.2.1]octan-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CC3CCC(C2)O3)o1.
What is the InChIKey of (3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-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 RYJWLMXHRYYOCZ-ZPHNUYGRSA-N. The full InChI is InChI=1S/C29H24F3N7O3/c30-29(31,32)17-12-22(39-14-18-10-11-19(15-39)41-18)24(33-13-17)27-37-38-28(42-27)36-25-26(40)34-21-9-5-4-8-20(21)23(35-25)16-6-2-1-3-7-16/h1-9,12-13,18-19,25H,10-11,14-15H2,(H,34,40)(H,36,38)/t18?,19?,25-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-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-(8-oxa-3-azabicyclo[3.2.1]octan-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 575.55 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-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 134461353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).