(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

C25H29FN4O2 — CID 163307380

IUPAC(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
SMILESCc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)nc(C)n1
InChIInChI=1S/C25H29FN4O2/c1-15-9-21(28-16(2)27-15)25(32)29-13-18-12-19(14-29)23(11-17-5-3-6-20(26)10-17)30-22(18)7-4-8-24(30)31/h3,5-6,9-10,18-19,22-23H,4,7-8,11-14H2,1-2H3/t18-,19+,22+,23+/m1/s1
InChIKeyYADDAQZTUIQHTO-FUKQBSRTSA-N
MW436.53 g/mol
LogP3.32
Rot. Bonds3

About (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

(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 (PubChem CID 163307380) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163307380
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(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
SMILESCc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)nc(C)n1
InChIInChI=1S/C25H29FN4O2/c1-15-9-21(28-16(2)27-15)25(32)29-13-18-12-19(14-29)23(11-17-5-3-6-20(26)10-17)30-22(18)7-4-8-24(30)31/h3,5-6,9-10,18-19,22-23H,4,7-8,11-14H2,1-2H3/t18-,19+,22+,23+/m1/s1
InChIKeyYADDAQZTUIQHTO-FUKQBSRTSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
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)-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)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
(2,6-dimethylpyrimidin-4-yl)-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 42245768
(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)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382
1-[(3-fluorophenyl)methyl]-7-(2-methyl-1,3-oxazole-4-carbonyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144541
(1R,2S,8S,9S)-8-benzyl-11-[2-(4-methylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165421424
(1R,2S,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165417524
[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)nc(C)n1.
What is the InChIKey of (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?
The InChIKey is YADDAQZTUIQHTO-FUKQBSRTSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-15-9-21(28-16(2)27-15)25(32)29-13-18-12-19(14-29)23(11-17-5-3-6-20(26)10-17)30-22(18)7-4-8-24(30)31/h3,5-6,9-10,18-19,22-23H,4,7-8,11-14H2,1-2H3/t18-,19+,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.53 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163307380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).