2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone

C24H31F2N5O2 — CID 131953913

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(C1CCC2NNNC2C1)N1CC2(CCN(C(=O)[C@@H]3C[C@H]3c3cc(F)cc(F)c3)CC2)C1
InChIInChI=1S/C24H31F2N5O2/c25-16-7-15(8-17(26)10-16)18-11-19(18)23(33)30-5-3-24(4-6-30)12-31(13-24)22(32)14-1-2-20-21(9-14)28-29-27-20/h7-8,10,14,18-21,27-29H,1-6,9,11-13H2/t14?,18-,19+,20?,21?/m0/s1
InChIKeyMCQZJODGBOKPBP-XJKDLZOSSA-N
MW459.54 g/mol
LogP1.67
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone (PubChem CID 131953913) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
PubChem CID131953913
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(C1CCC2NNNC2C1)N1CC2(CCN(C(=O)[C@@H]3C[C@H]3c3cc(F)cc(F)c3)CC2)C1
InChIInChI=1S/C24H31F2N5O2/c25-16-7-15(8-17(26)10-16)18-11-19(18)23(33)30-5-3-24(4-6-30)12-31(13-24)22(32)14-1-2-20-21(9-14)28-29-27-20/h7-8,10,14,18-21,27-29H,1-6,9,11-13H2/t14?,18-,19+,20?,21?/m0/s1
InChIKeyMCQZJODGBOKPBP-XJKDLZOSSA-N
XLogP1.67
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone (CID 131953913) is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone is O=C(C1CCC2NNNC2C1)N1CC2(CCN(C(=O)[C@@H]3C[C@H]3c3cc(F)cc(F)c3)CC2)C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is MCQZJODGBOKPBP-XJKDLZOSSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c25-16-7-15(8-17(26)10-16)18-11-19(18)23(33)30-5-3-24(4-6-30)12-31(13-24)22(32)14-1-2-20-21(9-14)28-29-27-20/h7-8,10,14,18-21,27-29H,1-6,9,11-13H2/t14?,18-,19+,20?,21?/m0/s1.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 459.54 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 131953913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).