2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide

C25H20F2N3O2S- — CID 142894118

IUPAC2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide
SMILES[NH-]CCSC1c2cc(OCc3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21
InChIInChI=1S/C25H20F2N3O2S/c26-20-10-15-3-4-16(30-22(15)12-21(20)27)13-31-17-5-6-24-19(11-17)25(33-9-7-28)18-2-1-8-29-23(18)14-32-24/h1-6,8,10-12,25,28H,7,9,13-14H2/q-1
InChIKeyURWYYWPDCIKFED-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.25
Rot. Bonds6

About 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide

2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide (PubChem CID 142894118) has the molecular formula C25H20F2N3O2S- and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide.

Molecular Properties

Compound Name2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide
PubChem CID142894118
Molecular FormulaC25H20F2N3O2S-
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide
SMILES[NH-]CCSC1c2cc(OCc3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21
InChIInChI=1S/C25H20F2N3O2S/c26-20-10-15-3-4-16(30-22(15)12-21(20)27)13-31-17-5-6-24-19(11-17)25(33-9-7-28)18-2-1-8-29-23(18)14-32-24/h1-6,8,10-12,25,28H,7,9,13-14H2/q-1
InChIKeyURWYYWPDCIKFED-UHFFFAOYSA-N
XLogP6.25
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide?
The IUPAC name of 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide (CID 142894118) is 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide.
What is the SMILES notation for 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide?
The canonical SMILES for 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide is [NH-]CCSC1c2cc(OCc3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21.
What is the InChIKey of 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide?
The InChIKey is URWYYWPDCIKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N3O2S/c26-20-10-15-3-4-16(30-22(15)12-21(20)27)13-31-17-5-6-24-19(11-17)25(33-9-7-28)18-2-1-8-29-23(18)14-32-24/h1-6,8,10-12,25,28H,7,9,13-14H2/q-1.
What are the key properties of 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide?
2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide has a molecular weight of 464.52 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(6,7-difluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]ethylazanide is sourced from PubChem (CID 142894118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).