[3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid

C19H18BrFN4O5 — CID 126697926

IUPAC[3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid
SMILESCc1c(Br)ccc2c3oc(N(C)C(=O)C(F)CNC(=O)O)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C19H18BrFN4O5/c1-8-11(20)6-5-10-14(8)25(9-3-4-9)17(27)13-15(10)30-18(23-13)24(2)16(26)12(21)7-22-19(28)29/h5-6,9,12,22H,3-4,7H2,1-2H3,(H,28,29)
InChIKeyPFVMGIOTWHGOJI-UHFFFAOYSA-N
MW481.28 g/mol
LogP3.12
Rot. Bonds5

About [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid

[3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid (PubChem CID 126697926) has the molecular formula C19H18BrFN4O5 and a molecular weight of 481.28 g/mol. Its IUPAC name is [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid
PubChem CID126697926
Molecular FormulaC19H18BrFN4O5
Molecular Weight481.28 g/mol
Exact Mass480.04
IUPAC Name[3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid
SMILESCc1c(Br)ccc2c3oc(N(C)C(=O)C(F)CNC(=O)O)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C19H18BrFN4O5/c1-8-11(20)6-5-10-14(8)25(9-3-4-9)17(27)13-15(10)30-18(23-13)24(2)16(26)12(21)7-22-19(28)29/h5-6,9,12,22H,3-4,7H2,1-2H3,(H,28,29)
InChIKeyPFVMGIOTWHGOJI-UHFFFAOYSA-N
XLogP3.12
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.28
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid?
The IUPAC name of [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid (CID 126697926) is [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid.
What is the SMILES notation for [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid?
The canonical SMILES for [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid is Cc1c(Br)ccc2c3oc(N(C)C(=O)C(F)CNC(=O)O)nc3c(=O)n(C3CC3)c12.
What is the InChIKey of [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid?
The InChIKey is PFVMGIOTWHGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O5/c1-8-11(20)6-5-10-14(8)25(9-3-4-9)17(27)13-15(10)30-18(23-13)24(2)16(26)12(21)7-22-19(28)29/h5-6,9,12,22H,3-4,7H2,1-2H3,(H,28,29).
What are the key properties of [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid?
[3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid has a molecular weight of 481.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-methylamino]-2-fluoro-3-oxopropyl]carbamic acid is sourced from PubChem (CID 126697926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).