[2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate

C26H31FN2O6 — CID 177338449

IUPAC[2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC1CCCc2cc(F)ccc2C1C
InChIInChI=1S/C26H31FN2O6/c1-5-7-22(30)35-24-21(33-4)12-13-28-23(24)25(31)29-16(3)26(32)34-20-9-6-8-17-14-18(27)10-11-19(17)15(20)2/h10-16,20H,5-9H2,1-4H3,(H,29,31)/t15?,16-,20?/m0/s1
InChIKeyRQZMZQSVRAOOGN-NGEICVOHSA-N
MW486.54 g/mol
LogP4.10
Rot. Bonds8

About [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate

[2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate (PubChem CID 177338449) has the molecular formula C26H31FN2O6 and a molecular weight of 486.54 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate.

Molecular Properties

Compound Name[2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
PubChem CID177338449
Molecular FormulaC26H31FN2O6
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name[2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC1CCCc2cc(F)ccc2C1C
InChIInChI=1S/C26H31FN2O6/c1-5-7-22(30)35-24-21(33-4)12-13-28-23(24)25(31)29-16(3)26(32)34-20-9-6-8-17-14-18(27)10-11-19(17)15(20)2/h10-16,20H,5-9H2,1-4H3,(H,29,31)/t15?,16-,20?/m0/s1
InChIKeyRQZMZQSVRAOOGN-NGEICVOHSA-N
XLogP4.10
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate with MolForge

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Launch Full Analysis

Related Compounds

[4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate
CID 177338514
[2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate
CID 177338409
[2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 177338552
[4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 177338577
(6-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) 1-[[3-(2,2-dimethylpropanoyloxy)-4-methoxypyridine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 177338453
[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate
CID 177338456
[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199221
[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
CID 162758959
[2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate
CID 162758727
[(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199315
[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 139473028
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate?
The IUPAC name of [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate (CID 177338449) is [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate.
What is the SMILES notation for [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate?
The canonical SMILES for [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate is CCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC1CCCc2cc(F)ccc2C1C.
What is the InChIKey of [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate?
The InChIKey is RQZMZQSVRAOOGN-NGEICVOHSA-N. The full InChI is InChI=1S/C26H31FN2O6/c1-5-7-22(30)35-24-21(33-4)12-13-28-23(24)25(31)29-16(3)26(32)34-20-9-6-8-17-14-18(27)10-11-19(17)15(20)2/h10-16,20H,5-9H2,1-4H3,(H,29,31)/t15?,16-,20?/m0/s1.
What are the key properties of [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate?
[2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate has a molecular weight of 486.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate is sourced from PubChem (CID 177338449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).