(10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid

C24H27F3N2O4 — CID 153174864

IUPAC(10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
SMILESCOc1c2c(cc(F)c1N1C[C@H]3[C@@H](F)CC[C@@]3(N)C1)C(=O)C(C(=O)O)=CCC[C@@H]2C1C[C@@H]1F
InChIInChI=1S/C24H27F3N2O4/c1-33-22-19-11(13-7-17(13)26)3-2-4-12(23(31)32)21(30)14(19)8-18(27)20(22)29-9-15-16(25)5-6-24(15,28)10-29/h4,8,11,13,15-17H,2-3,5-7,9-10,28H2,1H3,(H,31,32)/t11-,13?,15+,16+,17+,24-/m1/s1
InChIKeyWEYSGPHVBCGEIT-HHSUGQEISA-N
MW464.48 g/mol
LogP3.53
Rot. Bonds4

About (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid

(10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid (PubChem CID 153174864) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid.

Molecular Properties

Compound Name(10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
PubChem CID153174864
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name(10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
SMILESCOc1c2c(cc(F)c1N1C[C@H]3[C@@H](F)CC[C@@]3(N)C1)C(=O)C(C(=O)O)=CCC[C@@H]2C1C[C@@H]1F
InChIInChI=1S/C24H27F3N2O4/c1-33-22-19-11(13-7-17(13)26)3-2-4-12(23(31)32)21(30)14(19)8-18(27)20(22)29-9-15-16(25)5-6-24(15,28)10-29/h4,8,11,13,15-17H,2-3,5-7,9-10,28H2,1H3,(H,31,32)/t11-,13?,15+,16+,17+,24-/m1/s1
InChIKeyWEYSGPHVBCGEIT-HHSUGQEISA-N
XLogP3.53
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid with MolForge

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Related Compounds

1-[3-fluoro-10-[(1S,2S)-2-fluorocyclopropyl]-1-methoxy-6-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-5-oxo-9,10-dihydro-8H-benzo[8]annulen-2-yl]piperidine-4-carboxylic acid
CID 147971700
7-[(1R,5S,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67490864
7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67491131
7-[(3aS,6aR)-3a-amino-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69173834
bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride
CID 159620066
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 10138233
7-[(1S,5R,6R)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
CID 162204080
7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143021001
(6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
CID 143715160
6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 163756332
7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 25161384
7-[(3aS,6aR)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67491048

Frequently Asked Questions

What is the IUPAC name of (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?
The IUPAC name of (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid (CID 153174864) is (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid.
What is the SMILES notation for (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?
The canonical SMILES for (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid is COc1c2c(cc(F)c1N1C[C@H]3[C@@H](F)CC[C@@]3(N)C1)C(=O)C(C(=O)O)=CCC[C@@H]2C1C[C@@H]1F.
What is the InChIKey of (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?
The InChIKey is WEYSGPHVBCGEIT-HHSUGQEISA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-33-22-19-11(13-7-17(13)26)3-2-4-12(23(31)32)21(30)14(19)8-18(27)20(22)29-9-15-16(25)5-6-24(15,28)10-29/h4,8,11,13,15-17H,2-3,5-7,9-10,28H2,1H3,(H,31,32)/t11-,13?,15+,16+,17+,24-/m1/s1.
What are the key properties of (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?
(10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid is sourced from PubChem (CID 153174864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).