7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C26H29FN4O7 — CID 70299104

IUPAC7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NCC4=C(C(=O)O)N5C(=O)[C@H]([C@H](C)O)[C@@H]5C4)C3)cc21
InChIInChI=1S/C26H29FN4O7/c1-3-29-11-16(25(35)36)23(33)15-7-17(27)19(8-18(15)29)30-5-4-14(10-30)28-9-13-6-20-21(12(2)32)24(34)31(20)22(13)26(37)38/h7-8,11-12,14,20-21,28,32H,3-6,9-10H2,1-2H3,(H,35,36)(H,37,38)/t12-,14?,20-,21+/m0/s1
InChIKeyBKPPMKCKZIRMQX-VSFNNHIESA-N
MW528.54 g/mol
LogP0.98
Rot. Bonds8

About 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 70299104) has the molecular formula C26H29FN4O7 and a molecular weight of 528.54 g/mol. Its IUPAC name is 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID70299104
Molecular FormulaC26H29FN4O7
Molecular Weight528.54 g/mol
Exact Mass528.20
IUPAC Name7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NCC4=C(C(=O)O)N5C(=O)[C@H]([C@H](C)O)[C@@H]5C4)C3)cc21
InChIInChI=1S/C26H29FN4O7/c1-3-29-11-16(25(35)36)23(33)15-7-17(27)19(8-18(15)29)30-5-4-14(10-30)28-9-13-6-20-21(12(2)32)24(34)31(20)22(13)26(37)38/h7-8,11-12,14,20-21,28,32H,3-6,9-10H2,1-2H3,(H,35,36)(H,37,38)/t12-,14?,20-,21+/m0/s1
InChIKeyBKPPMKCKZIRMQX-VSFNNHIESA-N
XLogP0.98
TPSA152.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 70299103
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66704839
7-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 142638727
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
7-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 9291696
1-ethyl-6-fluoro-7-[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11487043
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 70299104) is 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NCC4=C(C(=O)O)N5C(=O)[C@H]([C@H](C)O)[C@@H]5C4)C3)cc21.
What is the InChIKey of 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BKPPMKCKZIRMQX-VSFNNHIESA-N. The full InChI is InChI=1S/C26H29FN4O7/c1-3-29-11-16(25(35)36)23(33)15-7-17(27)19(8-18(15)29)30-5-4-14(10-30)28-9-13-6-20-21(12(2)32)24(34)31(20)22(13)26(37)38/h7-8,11-12,14,20-21,28,32H,3-6,9-10H2,1-2H3,(H,35,36)(H,37,38)/t12-,14?,20-,21+/m0/s1.
What are the key properties of 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 528.54 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70299104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).