2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid

C22H23ClFN3O6 — CID 67880579

IUPAC2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid
SMILESO=C(O)Cc1c(OC(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(Cl)c2n1C1CC1
InChIInChI=1S/C22H23ClFN3O6/c23-17-18-12(6-13(24)19(17)26-8-10-2-1-5-25-14(10)9-26)20(30)21(33-22(31)32)15(7-16(28)29)27(18)11-3-4-11/h6,10-11,14,25H,1-5,7-9H2,(H,28,29)(H,31,32)/t10-,14+/m0/s1
InChIKeyNQLJHYWMWDECQS-IINYFYTJSA-N
MW479.89 g/mol
LogP3.00
Rot. Bonds5

About 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid

2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid (PubChem CID 67880579) has the molecular formula C22H23ClFN3O6 and a molecular weight of 479.89 g/mol. Its IUPAC name is 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid
PubChem CID67880579
Molecular FormulaC22H23ClFN3O6
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC Name2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid
SMILESO=C(O)Cc1c(OC(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(Cl)c2n1C1CC1
InChIInChI=1S/C22H23ClFN3O6/c23-17-18-12(6-13(24)19(17)26-8-10-2-1-5-25-14(10)9-26)20(30)21(33-22(31)32)15(7-16(28)29)27(18)11-3-4-11/h6,10-11,14,25H,1-5,7-9H2,(H,28,29)(H,31,32)/t10-,14+/m0/s1
InChIKeyNQLJHYWMWDECQS-IINYFYTJSA-N
XLogP3.00
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid with MolForge

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Related Compounds

[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67189109
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54734831
7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 124668831
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46916954
[6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 67722645
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N,N-diethyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952109
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinolin-4-one
CID 56673587
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid
CID 76974450
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
CID 70207389

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid (CID 67880579) is 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid is O=C(O)Cc1c(OC(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(Cl)c2n1C1CC1.
What is the InChIKey of 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid?
The InChIKey is NQLJHYWMWDECQS-IINYFYTJSA-N. The full InChI is InChI=1S/C22H23ClFN3O6/c23-17-18-12(6-13(24)19(17)26-8-10-2-1-5-25-14(10)9-26)20(30)21(33-22(31)32)15(7-16(28)29)27(18)11-3-4-11/h6,10-11,14,25H,1-5,7-9H2,(H,28,29)(H,31,32)/t10-,14+/m0/s1.
What are the key properties of 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid?
2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid has a molecular weight of 479.89 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-carboxyoxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-2-yl]acetic acid is sourced from PubChem (CID 67880579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).