(1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride

C28H33ClFN5O3 — CID 44660058

IUPAC(1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
SMILESCCn1cc(C(=O)N2CC[C@H]3C[C@@H]2Cn2c3cccc2=O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21.[Cl-]
InChIInChI=1S/C28H32FN5O3.ClH/c1-3-31-17-21(27(36)20-14-22(29)25(15-24(20)31)32-11-9-30(2)10-12-32)28(37)33-8-7-18-13-19(33)16-34-23(18)5-4-6-26(34)35;/h4-6,14-15,17-19H,3,7-13,16H2,1-2H3;1H/t18-,19+;/m0./s1
InChIKeyXPKISLLGRQKTLQ-GRTNUQQKSA-N
MW542.06 g/mol
LogP-1.94
Rot. Bonds3

About (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride

(1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride (PubChem CID 44660058) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride.

Molecular Properties

Compound Name(1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
PubChem CID44660058
Molecular FormulaC28H33ClFN5O3
Molecular Weight542.06 g/mol
Exact Mass541.23
IUPAC Name(1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
SMILESCCn1cc(C(=O)N2CC[C@H]3C[C@@H]2Cn2c3cccc2=O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21.[Cl-]
InChIInChI=1S/C28H32FN5O3.ClH/c1-3-31-17-21(27(36)20-14-22(29)25(15-24(20)31)32-11-9-30(2)10-12-32)28(37)33-8-7-18-13-19(33)16-34-23(18)5-4-6-26(34)35;/h4-6,14-15,17-19H,3,7-13,16H2,1-2H3;1H/t18-,19+;/m0./s1
InChIKeyXPKISLLGRQKTLQ-GRTNUQQKSA-N
XLogP-1.94
TPSA71.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride?
The IUPAC name of (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride (CID 44660058) is (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride.
What is the SMILES notation for (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride?
The canonical SMILES for (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride is CCn1cc(C(=O)N2CC[C@H]3C[C@@H]2Cn2c3cccc2=O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21.[Cl-].
What is the InChIKey of (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride?
The InChIKey is XPKISLLGRQKTLQ-GRTNUQQKSA-N. The full InChI is InChI=1S/C28H32FN5O3.ClH/c1-3-31-17-21(27(36)20-14-22(29)25(15-24(20)31)32-11-9-30(2)10-12-32)28(37)33-8-7-18-13-19(33)16-34-23(18)5-4-6-26(34)35;/h4-6,14-15,17-19H,3,7-13,16H2,1-2H3;1H/t18-,19+;/m0./s1.
What are the key properties of (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride?
(1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride has a molecular weight of 542.06 g/mol, XLogP of -1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride is sourced from PubChem (CID 44660058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).