(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H26FN5O2 — CID 163305838

IUPAC(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C25H26FN5O2/c26-19-4-1-3-15(9-19)10-23-18-11-17(22-5-2-6-24(32)31(22)23)13-30(14-18)25(33)16-7-8-20-21(12-16)28-29-27-20/h1,3-4,7-9,12,17-18,22-23H,2,5-6,10-11,13-14H2,(H,27,28,29)/t17-,18+,22+,23+/m1/s1
InChIKeyGEZUDNOYRRLDHC-PNQHUFSXSA-N
MW447.51 g/mol
LogP3.18
Rot. Bonds3

About (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163305838) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163305838
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C25H26FN5O2/c26-19-4-1-3-15(9-19)10-23-18-11-17(22-5-2-6-24(32)31(22)23)13-30(14-18)25(33)16-7-8-20-21(12-16)28-29-27-20/h1,3-4,7-9,12,17-18,22-23H,2,5-6,10-11,13-14H2,(H,27,28,29)/t17-,18+,22+,23+/m1/s1
InChIKeyGEZUDNOYRRLDHC-PNQHUFSXSA-N
XLogP3.18
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8S,9S)-11-(2,6-dimethylpyrimidine-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307380
5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 164693018
(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317038
4-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 163309204
[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163311364
(1R,2S,8S,9S)-11-(1H-imidazole-5-carbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163316686
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(3-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688616
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163317594
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
N-[[(1R,2S,8R,9S)-11-[4-(aminomethyl)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169420034

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163305838) is (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1ccc2n[nH]nc2c1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is GEZUDNOYRRLDHC-PNQHUFSXSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-19-4-1-3-15(9-19)10-23-18-11-17(22-5-2-6-24(32)31(22)23)13-30(14-18)25(33)16-7-8-20-21(12-16)28-29-27-20/h1,3-4,7-9,12,17-18,22-23H,2,5-6,10-11,13-14H2,(H,27,28,29)/t17-,18+,22+,23+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 447.51 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163305838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).