ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate

C18H22ClFN2O3 — CID 56915923

IUPACethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)c1cccc(Cl)c1F)C2
InChIInChI=1S/C18H22ClFN2O3/c1-2-25-17(24)18-8-4-9-21-14(18)7-10-22(11-18)16(23)12-5-3-6-13(19)15(12)20/h3,5-6,14,21H,2,4,7-11H2,1H3/t14-,18+/m1/s1
InChIKeyCNVYXHWNYVIVCF-KDOFPFPSSA-N
MW368.84 g/mol
LogP2.63
Rot. Bonds3

About ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate

ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate (PubChem CID 56915923) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
PubChem CID56915923
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Nameethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)c1cccc(Cl)c1F)C2
InChIInChI=1S/C18H22ClFN2O3/c1-2-25-17(24)18-8-4-9-21-14(18)7-10-22(11-18)16(23)12-5-3-6-13(19)15(12)20/h3,5-6,14,21H,2,4,7-11H2,1H3/t14-,18+/m1/s1
InChIKeyCNVYXHWNYVIVCF-KDOFPFPSSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The IUPAC name of ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate (CID 56915923) is ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The canonical SMILES for ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate is CCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)c1cccc(Cl)c1F)C2.
What is the InChIKey of ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The InChIKey is CNVYXHWNYVIVCF-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-2-25-17(24)18-8-4-9-21-14(18)7-10-22(11-18)16(23)12-5-3-6-13(19)15(12)20/h3,5-6,14,21H,2,4,7-11H2,1H3/t14-,18+/m1/s1.
What are the key properties of ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate has a molecular weight of 368.84 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate is sourced from PubChem (CID 56915923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).