3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid

C27H21ClFNO4S — CID 23359128

IUPAC3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSC1c2ccccc2COc2ccc(OCc3ccc4c(Cl)c(F)ccc4n3)cc21
InChIInChI=1S/C27H21ClFNO4S/c28-26-20-7-5-17(30-23(20)9-8-22(26)29)15-33-18-6-10-24-21(13-18)27(35-12-11-25(31)32)19-4-2-1-3-16(19)14-34-24/h1-10,13,27H,11-12,14-15H2,(H,31,32)
InChIKeyKOROZPGKLRELGW-UHFFFAOYSA-N
MW509.99 g/mol
LogP6.80
Rot. Bonds7

About 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid

3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid (PubChem CID 23359128) has the molecular formula C27H21ClFNO4S and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid
PubChem CID23359128
Molecular FormulaC27H21ClFNO4S
Molecular Weight509.99 g/mol
Exact Mass509.09
IUPAC Name3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSC1c2ccccc2COc2ccc(OCc3ccc4c(Cl)c(F)ccc4n3)cc21
InChIInChI=1S/C27H21ClFNO4S/c28-26-20-7-5-17(30-23(20)9-8-22(26)29)15-33-18-6-10-24-21(13-18)27(35-12-11-25(31)32)19-4-2-1-3-16(19)14-34-24/h1-10,13,27H,11-12,14-15H2,(H,31,32)
InChIKeyKOROZPGKLRELGW-UHFFFAOYSA-N
XLogP6.80
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid (CID 23359128) is 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid is O=C(O)CCSC1c2ccccc2COc2ccc(OCc3ccc4c(Cl)c(F)ccc4n3)cc21.
What is the InChIKey of 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid?
The InChIKey is KOROZPGKLRELGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFNO4S/c28-26-20-7-5-17(30-23(20)9-8-22(26)29)15-33-18-6-10-24-21(13-18)27(35-12-11-25(31)32)19-4-2-1-3-16(19)14-34-24/h1-10,13,27H,11-12,14-15H2,(H,31,32).
What are the key properties of 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid?
3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid has a molecular weight of 509.99 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23359128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).