(4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H22F2N2O3S — CID 98854819

IUPAC(4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(S(=O)(=O)N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(F)cc1F
InChIInChI=1S/C18H22F2N2O3S/c1-11-8-17(15(20)9-14(11)19)26(24,25)21-7-6-16-12(10-21)2-5-18(23)22(16)13-3-4-13/h8-9,12-13,16H,2-7,10H2,1H3/t12-,16-/m0/s1
InChIKeyFZGXRIFNYBNVJO-LRDDRELGSA-N
MW384.45 g/mol
LogP2.44
Rot. Bonds3

About (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 98854819) has the molecular formula C18H22F2N2O3S and a molecular weight of 384.45 g/mol. Its IUPAC name is (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID98854819
Molecular FormulaC18H22F2N2O3S
Molecular Weight384.45 g/mol
Exact Mass384.13
IUPAC Name(4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(S(=O)(=O)N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(F)cc1F
InChIInChI=1S/C18H22F2N2O3S/c1-11-8-17(15(20)9-14(11)19)26(24,25)21-7-6-16-12(10-21)2-5-18(23)22(16)13-3-4-13/h8-9,12-13,16H,2-7,10H2,1H3/t12-,16-/m0/s1
InChIKeyFZGXRIFNYBNVJO-LRDDRELGSA-N
XLogP2.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129482919
1-(2,4-difluoro-5-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981915
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-2-methylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97250823
[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119963938
N-(cyclopropylmethyl)-1-(2,4-difluoro-5-methylphenyl)sulfonylpiperidin-4-amine
CID 119987503
1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-imidazol-1-yl-4-methylpiperidine
CID 154779738
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-3-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97330047
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 75387005
1-(4,5-difluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 91604099
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 98854819) is (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cc(S(=O)(=O)N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(F)cc1F.
What is the InChIKey of (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FZGXRIFNYBNVJO-LRDDRELGSA-N. The full InChI is InChI=1S/C18H22F2N2O3S/c1-11-8-17(15(20)9-14(11)19)26(24,25)21-7-6-16-12(10-21)2-5-18(23)22(16)13-3-4-13/h8-9,12-13,16H,2-7,10H2,1H3/t12-,16-/m0/s1.
What are the key properties of (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 384.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-cyclopropyl-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 98854819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).