(3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide

C20H35FN4O3 — CID 88930912

IUPAC(3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide
SMILESCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2CC(=O)CC[C@H]2N(CCF)C1
InChIInChI=1S/C20H35FN4O3/c1-4-9-25(20(28)22-8-11-23(2)3)19(27)16-12-15-13-17(26)5-6-18(15)24(14-16)10-7-21/h15-16,18H,4-14H2,1-3H3,(H,22,28)/t15-,16-,18-/m1/s1
InChIKeyXCDSFDOBLGMROI-JFIYKMOQSA-N
MW398.52 g/mol
LogP1.53
Rot. Bonds8

About (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide

(3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide (PubChem CID 88930912) has the molecular formula C20H35FN4O3 and a molecular weight of 398.52 g/mol. Its IUPAC name is (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide
PubChem CID88930912
Molecular FormulaC20H35FN4O3
Molecular Weight398.52 g/mol
Exact Mass398.27
IUPAC Name(3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide
SMILESCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2CC(=O)CC[C@H]2N(CCF)C1
InChIInChI=1S/C20H35FN4O3/c1-4-9-25(20(28)22-8-11-23(2)3)19(27)16-12-15-13-17(26)5-6-18(15)24(14-16)10-7-21/h15-16,18H,4-14H2,1-3H3,(H,22,28)/t15-,16-,18-/m1/s1
InChIKeyXCDSFDOBLGMROI-JFIYKMOQSA-N
XLogP1.53
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide?
The IUPAC name of (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide (CID 88930912) is (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide.
What is the SMILES notation for (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide?
The canonical SMILES for (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide is CCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2CC(=O)CC[C@H]2N(CCF)C1.
What is the InChIKey of (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide?
The InChIKey is XCDSFDOBLGMROI-JFIYKMOQSA-N. The full InChI is InChI=1S/C20H35FN4O3/c1-4-9-25(20(28)22-8-11-23(2)3)19(27)16-12-15-13-17(26)5-6-18(15)24(14-16)10-7-21/h15-16,18H,4-14H2,1-3H3,(H,22,28)/t15-,16-,18-/m1/s1.
What are the key properties of (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide?
(3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide has a molecular weight of 398.52 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aR)-N-[2-(dimethylamino)ethylcarbamoyl]-1-(2-fluoroethyl)-6-oxo-N-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxamide is sourced from PubChem (CID 88930912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).