(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

C22H26ClFN4O — CID 163304972

IUPAC(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESO=C(c1[nH]ncc1Cl)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1CCCC[C@@H]21
InChIInChI=1S/C22H26ClFN4O/c23-18-11-25-26-21(18)22(29)27-12-15-10-16(13-27)20(28-7-2-1-6-19(15)28)9-14-4-3-5-17(24)8-14/h3-5,8,11,15-16,19-20H,1-2,6-7,9-10,12-13H2,(H,25,26)/t15-,16+,19+,20+/m1/s1
InChIKeyBCXKQKSNNSFUAW-LPWQTFTOSA-N
MW416.93 g/mol
LogP3.76
Rot. Bonds3

About (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (PubChem CID 163304972) has the molecular formula C22H26ClFN4O and a molecular weight of 416.93 g/mol. Its IUPAC name is (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
PubChem CID163304972
Molecular FormulaC22H26ClFN4O
Molecular Weight416.93 g/mol
Exact Mass416.18
IUPAC Name(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESO=C(c1[nH]ncc1Cl)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1CCCC[C@@H]21
InChIInChI=1S/C22H26ClFN4O/c23-18-11-25-26-21(18)22(29)27-12-15-10-16(13-27)20(28-7-2-1-6-19(15)28)9-14-4-3-5-17(24)8-14/h3-5,8,11,15-16,19-20H,1-2,6-7,9-10,12-13H2,(H,25,26)/t15-,16+,19+,20+/m1/s1
InChIKeyBCXKQKSNNSFUAW-LPWQTFTOSA-N
XLogP3.76
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone with MolForge

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Related Compounds

[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
(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
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
(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one
CID 163313953
(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide
CID 163306840
1-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyrazol-1-ylethanone
CID 165418010
6-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 164692094
6-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-2,4-diamine
CID 164699904
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634
3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-5-fluorobenzonitrile
CID 163313856
2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 164698159
[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,2-oxazol-3-yl)methanone
CID 163313560

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (CID 163304972) is (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is O=C(c1[nH]ncc1Cl)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1CCCC[C@@H]21.
What is the InChIKey of (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The InChIKey is BCXKQKSNNSFUAW-LPWQTFTOSA-N. The full InChI is InChI=1S/C22H26ClFN4O/c23-18-11-25-26-21(18)22(29)27-12-15-10-16(13-27)20(28-7-2-1-6-19(15)28)9-14-4-3-5-17(24)8-14/h3-5,8,11,15-16,19-20H,1-2,6-7,9-10,12-13H2,(H,25,26)/t15-,16+,19+,20+/m1/s1.
What are the key properties of (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone has a molecular weight of 416.93 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is sourced from PubChem (CID 163304972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).