[7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate

C21H21ClFN3O4 — CID 67847625

IUPAC[7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESNC1C=CCC2CN(c3ccc4c(=O)c(OC(=O)O)cn([C@@H]5C[C@@H]5F)c4c3Cl)CC12
InChIInChI=1S/C21H21ClFN3O4/c22-18-15(25-7-10-2-1-3-14(24)12(10)8-25)5-4-11-19(18)26(16-6-13(16)23)9-17(20(11)27)30-21(28)29/h1,3-5,9-10,12-14,16H,2,6-8,24H2,(H,28,29)/t10?,12?,13-,14?,16+/m0/s1
InChIKeyCPYYYDQGCNNAOM-IGXCMMJKSA-N
MW433.87 g/mol
LogP3.33
Rot. Bonds3

About [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate

[7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67847625) has the molecular formula C21H21ClFN3O4 and a molecular weight of 433.87 g/mol. Its IUPAC name is [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67847625
Molecular FormulaC21H21ClFN3O4
Molecular Weight433.87 g/mol
Exact Mass433.12
IUPAC Name[7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESNC1C=CCC2CN(c3ccc4c(=O)c(OC(=O)O)cn([C@@H]5C[C@@H]5F)c4c3Cl)CC12
InChIInChI=1S/C21H21ClFN3O4/c22-18-15(25-7-10-2-1-3-14(24)12(10)8-25)5-4-11-19(18)26(16-6-13(16)23)9-17(20(11)27)30-21(28)29/h1,3-5,9-10,12-14,16H,2,6-8,24H2,(H,28,29)/t10?,12?,13-,14?,16+/m0/s1
InChIKeyCPYYYDQGCNNAOM-IGXCMMJKSA-N
XLogP3.33
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2-fluorocyclopropyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70208136
[7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-8-fluoro-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
CID 70208385
7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70206988
[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70345693
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 58882369
[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70207398
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337
[5-amino-1-cyclopropyl-8-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67847614
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 67784720
7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 163921286
ethyl 7,8-dichloro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67270782

Frequently Asked Questions

What is the IUPAC name of [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67847625) is [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate is NC1C=CCC2CN(c3ccc4c(=O)c(OC(=O)O)cn([C@@H]5C[C@@H]5F)c4c3Cl)CC12.
What is the InChIKey of [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is CPYYYDQGCNNAOM-IGXCMMJKSA-N. The full InChI is InChI=1S/C21H21ClFN3O4/c22-18-15(25-7-10-2-1-3-14(24)12(10)8-25)5-4-11-19(18)26(16-6-13(16)23)9-17(20(11)27)30-21(28)29/h1,3-5,9-10,12-14,16H,2,6-8,24H2,(H,28,29)/t10?,12?,13-,14?,16+/m0/s1.
What are the key properties of [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 433.87 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67847625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).