1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one

C27H30FN3O2 — CID 126466525

IUPAC1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C27H30FN3O2/c28-22-10-7-19(8-11-22)16-27(33)30-15-13-25-21(18-30)4-3-14-31(25)26(32)12-9-20-17-29-24-6-2-1-5-23(20)24/h1-2,5-8,10-11,17,21,25,29H,3-4,9,12-16,18H2/t21-,25-/m1/s1
InChIKeyMPZHLBBTIGGEEG-PXDATVDWSA-N
MW447.55 g/mol
LogP4.32
Rot. Bonds5

About 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one

1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 126466525) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID126466525
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C27H30FN3O2/c28-22-10-7-19(8-11-22)16-27(33)30-15-13-25-21(18-30)4-3-14-31(25)26(32)12-9-20-17-29-24-6-2-1-5-23(20)24/h1-2,5-8,10-11,17,21,25,29H,3-4,9,12-16,18H2/t21-,25-/m1/s1
InChIKeyMPZHLBBTIGGEEG-PXDATVDWSA-N
XLogP4.32
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one with MolForge

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Related Compounds

1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 126466227
1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one
CID 110136219
1-[(2R)-2-(5-fluoro-1H-indole-3-carbonyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 175554389
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
3-(1H-indol-3-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 41037215
1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46956503
3-(1H-indol-3-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 64598046
1-[(4aR,8aS)-1-[2-(3,5-difluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
CID 42470826
(2R)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 92650290
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 103900607
3-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 94783773

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 126466525) is 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one is O=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)CCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is MPZHLBBTIGGEEG-PXDATVDWSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-22-10-7-19(8-11-22)16-27(33)30-15-13-25-21(18-30)4-3-14-31(25)26(32)12-9-20-17-29-24-6-2-1-5-23(20)24/h1-2,5-8,10-11,17,21,25,29H,3-4,9,12-16,18H2/t21-,25-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 447.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 126466525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).