2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid

C26H18F2N2O3S — CID 10027954

IUPAC2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1c2cc(/C=C/c3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21
InChIInChI=1S/C26H18F2N2O3S/c27-20-11-16-5-7-17(30-22(16)12-21(20)28)6-3-15-4-8-24-19(10-15)26(34-14-25(31)32)18-2-1-9-29-23(18)13-33-24/h1-12,26H,13-14H2,(H,31,32)/b6-3+
InChIKeyZMQFCIHNHAQNAQ-ZZXKWVIFSA-N
MW476.50 g/mol
LogP5.88
Rot. Bonds5

About 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid

2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid (PubChem CID 10027954) has the molecular formula C26H18F2N2O3S and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid
PubChem CID10027954
Molecular FormulaC26H18F2N2O3S
Molecular Weight476.50 g/mol
Exact Mass476.10
IUPAC Name2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1c2cc(/C=C/c3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21
InChIInChI=1S/C26H18F2N2O3S/c27-20-11-16-5-7-17(30-22(16)12-21(20)28)6-3-15-4-8-24-19(10-15)26(34-14-25(31)32)18-2-1-9-29-23(18)13-33-24/h1-12,26H,13-14H2,(H,31,32)/b6-3+
InChIKeyZMQFCIHNHAQNAQ-ZZXKWVIFSA-N
XLogP5.88
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid (CID 10027954) is 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid is O=C(O)CSC1c2cc(/C=C/c3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21.
What is the InChIKey of 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid?
The InChIKey is ZMQFCIHNHAQNAQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C26H18F2N2O3S/c27-20-11-16-5-7-17(30-22(16)12-21(20)28)6-3-15-4-8-24-19(10-15)26(34-14-25(31)32)18-2-1-9-29-23(18)13-33-24/h1-12,26H,13-14H2,(H,31,32)/b6-3+.
What are the key properties of 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid?
2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid has a molecular weight of 476.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid is sourced from PubChem (CID 10027954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).