2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride

C29H27ClFNO3 — CID 71730606

IUPAC2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
SMILESC[C@@H](NC[C@H]1C[C@@H](c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C29H26FNO3.ClH/c1-18(22-11-6-8-19-7-2-3-9-23(19)22)31-17-21-16-25(24-10-4-5-12-28(24)34-21)20-13-14-27(30)26(15-20)29(32)33;/h2-15,18,21,25,31H,16-17H2,1H3,(H,32,33);1H/t18-,21-,25+;/m1./s1
InChIKeyAYUXYIIKYHLSJZ-VAOAXWNLSA-N
MW491.99 g/mol
LogP6.73
Rot. Bonds6

About 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride

2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (PubChem CID 71730606) has the molecular formula C29H27ClFNO3 and a molecular weight of 491.99 g/mol. Its IUPAC name is 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
PubChem CID71730606
Molecular FormulaC29H27ClFNO3
Molecular Weight491.99 g/mol
Exact Mass491.17
IUPAC Name2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
SMILESC[C@@H](NC[C@H]1C[C@@H](c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C29H26FNO3.ClH/c1-18(22-11-6-8-19-7-2-3-9-23(19)22)31-17-21-16-25(24-10-4-5-12-28(24)34-21)20-13-14-27(30)26(15-20)29(32)33;/h2-15,18,21,25,31H,16-17H2,1H3,(H,32,33);1H/t18-,21-,25+;/m1./s1
InChIKeyAYUXYIIKYHLSJZ-VAOAXWNLSA-N
XLogP6.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (CID 71730606) is 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is C[C@@H](NC[C@H]1C[C@@H](c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl.
What is the InChIKey of 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The InChIKey is AYUXYIIKYHLSJZ-VAOAXWNLSA-N. The full InChI is InChI=1S/C29H26FNO3.ClH/c1-18(22-11-6-8-19-7-2-3-9-23(19)22)31-17-21-16-25(24-10-4-5-12-28(24)34-21)20-13-14-27(30)26(15-20)29(32)33;/h2-15,18,21,25,31H,16-17H2,1H3,(H,32,33);1H/t18-,21-,25+;/m1./s1.
What are the key properties of 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride has a molecular weight of 491.99 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 71730606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).