[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone

C20H26FN3O — CID 110133547

IUPAC[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCc1c(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCN3C)[nH]c2ccc(F)cc12
InChIInChI=1S/C20H26FN3O/c1-13-15-12-14(21)7-8-16(15)22-18(13)19(25)24-11-5-9-20(2)17(24)6-4-10-23(20)3/h7-8,12,17,22H,4-6,9-11H2,1-3H3/t17-,20-/m0/s1
InChIKeyYZIOXMHRGHXPHS-PXNSSMCTSA-N
MW343.45 g/mol
LogP3.70
Rot. Bonds1

About [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone

[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (PubChem CID 110133547) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
PubChem CID110133547
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCc1c(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCN3C)[nH]c2ccc(F)cc12
InChIInChI=1S/C20H26FN3O/c1-13-15-12-14(21)7-8-16(15)22-18(13)19(25)24-11-5-9-20(2)17(24)6-4-10-23(20)3/h7-8,12,17,22H,4-6,9-11H2,1-3H3/t17-,20-/m0/s1
InChIKeyYZIOXMHRGHXPHS-PXNSSMCTSA-N
XLogP3.70
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 110133543
(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 95829854
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 95833939
(5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 110123307
(2S)-4-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-N,2-dimethylmorpholine-2-carboxamide
CID 124953771
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 110140454
[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 110084751
8-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-6-one
CID 132764186
4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one
CID 136765290
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92626259

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (CID 110133547) is [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is Cc1c(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCN3C)[nH]c2ccc(F)cc12.
What is the InChIKey of [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is YZIOXMHRGHXPHS-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-13-15-12-14(21)7-8-16(15)22-18(13)19(25)24-11-5-9-20(2)17(24)6-4-10-23(20)3/h7-8,12,17,22H,4-6,9-11H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 343.45 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 110133547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).