(3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H24F3N7O3S — CID 134461367

IUPAC(3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(C(F)(F)F)CC3)sc2N2CCOC3C[C@H]32)o1
InChIInChI=1S/C29H24F3N7O3S/c30-29(31,32)28(10-11-28)26-35-21(25(43-26)39-12-13-41-19-14-18(19)39)24-37-38-27(42-24)36-22-23(40)33-17-9-5-4-8-16(17)20(34-22)15-6-2-1-3-7-15/h1-9,18-19,22H,10-14H2,(H,33,40)(H,36,38)/t18-,19?,22-/m1/s1
InChIKeyWGZJHLQZPWSXTD-LROQTYINSA-N
MW607.62 g/mol
LogP4.99
Rot. Bonds6

About (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461367) has the molecular formula C29H24F3N7O3S and a molecular weight of 607.62 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-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(3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461367
Molecular FormulaC29H24F3N7O3S
Molecular Weight607.62 g/mol
Exact Mass607.16
IUPAC Name(3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(C(F)(F)F)CC3)sc2N2CCOC3C[C@H]32)o1
InChIInChI=1S/C29H24F3N7O3S/c30-29(31,32)28(10-11-28)26-35-21(25(43-26)39-12-13-41-19-14-18(19)39)24-37-38-27(42-24)36-22-23(40)33-17-9-5-4-8-16(17)20(34-22)15-6-2-1-3-7-15/h1-9,18-19,22H,10-14H2,(H,33,40)(H,36,38)/t18-,19?,22-/m1/s1
InChIKeyWGZJHLQZPWSXTD-LROQTYINSA-N
XLogP4.99
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-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 (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-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 (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461367) is (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-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 (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-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 (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-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(-c2nc(C3(C(F)(F)F)CC3)sc2N2CCOC3C[C@H]32)o1.
What is the InChIKey of (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-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 WGZJHLQZPWSXTD-LROQTYINSA-N. The full InChI is InChI=1S/C29H24F3N7O3S/c30-29(31,32)28(10-11-28)26-35-21(25(43-26)39-12-13-41-19-14-18(19)39)24-37-38-27(42-24)36-22-23(40)33-17-9-5-4-8-16(17)20(34-22)15-6-2-1-3-7-15/h1-9,18-19,22H,10-14H2,(H,33,40)(H,36,38)/t18-,19?,22-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-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 607.62 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-[(6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]-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 134461367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).