2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C19H28FN5O — CID 75614255

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC2NNNC2C1)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C19H28FN5O/c20-16-5-2-1-4-15(16)13-24-8-3-9-25(11-10-24)19(26)14-6-7-17-18(12-14)22-23-21-17/h1-2,4-5,14,17-18,21-23H,3,6-13H2
InChIKeyCWTWWMIXYZLAHR-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.01
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 75614255) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID75614255
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC2NNNC2C1)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C19H28FN5O/c20-16-5-2-1-4-15(16)13-24-8-3-9-25(11-10-24)19(26)14-6-7-17-18(12-14)22-23-21-17/h1-2,4-5,14,17-18,21-23H,3,6-13H2
InChIKeyCWTWWMIXYZLAHR-UHFFFAOYSA-N
XLogP1.01
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 75614255) is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(C1CCC2NNNC2C1)N1CCCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is CWTWWMIXYZLAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c20-16-5-2-1-4-15(16)13-24-8-3-9-25(11-10-24)19(26)14-6-7-17-18(12-14)22-23-21-17/h1-2,4-5,14,17-18,21-23H,3,6-13H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 361.47 g/mol, XLogP of 1.01, 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-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 75614255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).