5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid

C19H22FN3O5 — CID 170454424

IUPAC5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)C(=O)O2
InChIInChI=1S/C19H22FN3O5/c1-10-8-22(6-5-21-10)15-13(20)7-14-16(17(15)27-2)23(11-3-4-11)9-12(18(24)25)19(26)28-14/h7,9-11,21H,3-6,8H2,1-2H3,(H,24,25)
InChIKeyDJJMIGSODXWHDL-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.49
Rot. Bonds4

About 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid

5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid (PubChem CID 170454424) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid
PubChem CID170454424
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)C(=O)O2
InChIInChI=1S/C19H22FN3O5/c1-10-8-22(6-5-21-10)15-13(20)7-14-16(17(15)27-2)23(11-3-4-11)9-12(18(24)25)19(26)28-14/h7,9-11,21H,3-6,8H2,1-2H3,(H,24,25)
InChIKeyDJJMIGSODXWHDL-UHFFFAOYSA-N
XLogP1.49
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
CID 141383468
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 53232608
S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
CID 89381313
1-(1-cyclopropyl-4-ethenylidene-6-fluoro-8-methoxy-7-piperazin-1-ylquinolin-3-yl)propa-1,2-dien-1-ol
CID 145237925
7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid
CID 172920822
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline
CID 68657498
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
formyloxymethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 144698365
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175132720
3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175450363

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid (CID 170454424) is 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid is COc1c(N2CCNC(C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)C(=O)O2.
What is the InChIKey of 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid?
The InChIKey is DJJMIGSODXWHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-10-8-22(6-5-21-10)15-13(20)7-14-16(17(15)27-2)23(11-3-4-11)9-12(18(24)25)19(26)28-14/h7,9-11,21H,3-6,8H2,1-2H3,(H,24,25).
What are the key properties of 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid?
5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid has a molecular weight of 391.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid is sourced from PubChem (CID 170454424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).