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

C25H31FN4O — CID 163317594

IUPAC(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCCc1ncc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)cn1
InChIInChI=1S/C25H31FN4O/c1-2-24-27-13-20(14-28-24)25(31)29-15-18-12-19(16-29)23(30-9-4-3-8-22(18)30)11-17-6-5-7-21(26)10-17/h5-7,10,13-14,18-19,22-23H,2-4,8-9,11-12,15-16H2,1H3/t18-,19+,22+,23+/m1/s1
InChIKeySCKNLKNVKKIPLW-FUKQBSRTSA-N
MW422.55 g/mol
LogP3.74
Rot. Bonds4

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

(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (PubChem CID 163317594) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is (2-ethylpyrimidin-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(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
PubChem CID163317594
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCCc1ncc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)cn1
InChIInChI=1S/C25H31FN4O/c1-2-24-27-13-20(14-28-24)25(31)29-15-18-12-19(16-29)23(30-9-4-3-8-22(18)30)11-17-6-5-7-21(26)10-17/h5-7,10,13-14,18-19,22-23H,2-4,8-9,11-12,15-16H2,1H3/t18-,19+,22+,23+/m1/s1
InChIKeySCKNLKNVKKIPLW-FUKQBSRTSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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
(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
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
(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
(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
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
3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-5-fluorobenzonitrile
CID 163313856
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 164693789
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
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 165426585

Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrimidin-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 (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) is (2-ethylpyrimidin-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 (2-ethylpyrimidin-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 (2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is CCc1ncc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)cn1.
What is the InChIKey of (2-ethylpyrimidin-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 SCKNLKNVKKIPLW-FUKQBSRTSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-2-24-27-13-20(14-28-24)25(31)29-15-18-12-19(16-29)23(30-9-4-3-8-22(18)30)11-17-6-5-7-21(26)10-17/h5-7,10,13-14,18-19,22-23H,2-4,8-9,11-12,15-16H2,1H3/t18-,19+,22+,23+/m1/s1.
What are the key properties of (2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
(2-ethylpyrimidin-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 422.55 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrimidin-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 163317594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).