(1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one

C22H25FN4O2 — CID 175655352

IUPAC(1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one
SMILESCN1CCN(c2ccc(F)cc2)[C@H]2CCN(C(=O)c3cccnc3)CC[C@@H]2C1=O
InChIInChI=1S/C22H25FN4O2/c1-25-13-14-27(18-6-4-17(23)5-7-18)20-9-12-26(11-8-19(20)22(25)29)21(28)16-3-2-10-24-15-16/h2-7,10,15,19-20H,8-9,11-14H2,1H3/t19-,20-/m0/s1
InChIKeyRKGRROIWESEDMM-PMACEKPBSA-N
MW396.47 g/mol
LogP2.42
Rot. Bonds2

About (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one

(1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one (PubChem CID 175655352) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one.

Molecular Properties

Compound Name(1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one
PubChem CID175655352
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one
SMILESCN1CCN(c2ccc(F)cc2)[C@H]2CCN(C(=O)c3cccnc3)CC[C@@H]2C1=O
InChIInChI=1S/C22H25FN4O2/c1-25-13-14-27(18-6-4-17(23)5-7-18)20-9-12-26(11-8-19(20)22(25)29)21(28)16-3-2-10-24-15-16/h2-7,10,15,19-20H,8-9,11-14H2,1H3/t19-,20-/m0/s1
InChIKeyRKGRROIWESEDMM-PMACEKPBSA-N
XLogP2.42
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110411687
(4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11886614
[4-(1-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 112537616
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110659521
[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 110756069
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
3-(4-fluorophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924798
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone
CID 158931644

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one?
The IUPAC name of (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one (CID 175655352) is (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one.
What is the SMILES notation for (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one?
The canonical SMILES for (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one is CN1CCN(c2ccc(F)cc2)[C@H]2CCN(C(=O)c3cccnc3)CC[C@@H]2C1=O.
What is the InChIKey of (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one?
The InChIKey is RKGRROIWESEDMM-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-25-13-14-27(18-6-4-17(23)5-7-18)20-9-12-26(11-8-19(20)22(25)29)21(28)16-3-2-10-24-15-16/h2-7,10,15,19-20H,8-9,11-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one?
(1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one has a molecular weight of 396.47 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-2-(4-fluorophenyl)-5-methyl-10-(pyridine-3-carbonyl)-2,5,10-triazabicyclo[5.5.0]dodecan-6-one is sourced from PubChem (CID 175655352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).