2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid

C23H22N2O3 — CID 19088584

IUPAC2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc2c(c1)C(Nc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C23H22N2O3/c1-23(2,22(26)27)16-9-10-20-19(12-16)21(25-17-7-5-11-24-13-17)18-8-4-3-6-15(18)14-28-20/h3-13,21,25H,14H2,1-2H3,(H,26,27)
InChIKeyFSPIPPLLQWAVCQ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.54
Rot. Bonds4

About 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid

2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid (PubChem CID 19088584) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
PubChem CID19088584
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc2c(c1)C(Nc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C23H22N2O3/c1-23(2,22(26)27)16-9-10-20-19(12-16)21(25-17-7-5-11-24-13-17)18-8-4-3-6-15(18)14-28-20/h3-13,21,25H,14H2,1-2H3,(H,26,27)
InChIKeyFSPIPPLLQWAVCQ-UHFFFAOYSA-N
XLogP4.54
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid (CID 19088584) is 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid is CC(C)(C(=O)O)c1ccc2c(c1)C(Nc1cccnc1)c1ccccc1CO2.
What is the InChIKey of 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid?
The InChIKey is FSPIPPLLQWAVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-23(2,22(26)27)16-9-10-20-19(12-16)21(25-17-7-5-11-24-13-17)18-8-4-3-6-15(18)14-28-20/h3-13,21,25H,14H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid?
2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid has a molecular weight of 374.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid is sourced from PubChem (CID 19088584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).