1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide

C18H21FN4O3 — CID 142580637

IUPAC1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@H]1C(CNc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
InChIInChI=1S/C18H21FN4O3/c1-3-10-13(23-18(25)15(10)19)8-22-17-11-7-14(26-2)12(16(20)24)6-9(11)4-5-21-17/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,24)(H,21,22)(H,23,25)/t10-,13?,15-/m0/s1
InChIKeyYIUXGRLSZKBRQO-UGZQEABNSA-N
MW360.39 g/mol
LogP1.62
Rot. Bonds6

About 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide

1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 142580637) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide
PubChem CID142580637
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@H]1C(CNc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
InChIInChI=1S/C18H21FN4O3/c1-3-10-13(23-18(25)15(10)19)8-22-17-11-7-14(26-2)12(16(20)24)6-9(11)4-5-21-17/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,24)(H,21,22)(H,23,25)/t10-,13?,15-/m0/s1
InChIKeyYIUXGRLSZKBRQO-UGZQEABNSA-N
XLogP1.62
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide (CID 142580637) is 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide is CC[C@H]1C(CNc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F.
What is the InChIKey of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is YIUXGRLSZKBRQO-UGZQEABNSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-3-10-13(23-18(25)15(10)19)8-22-17-11-7-14(26-2)12(16(20)24)6-9(11)4-5-21-17/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,24)(H,21,22)(H,23,25)/t10-,13?,15-/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide?
1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 360.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 142580637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).