1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C19H22FN3O4 — CID 118414670

IUPAC1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3C[C@@](C)(F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C19H22FN3O4/c1-10(2)27-15-7-13-11(6-14(15)16(21)24)4-5-22-17(13)26-9-12-8-19(3,20)18(25)23-12/h4-7,10,12H,8-9H2,1-3H3,(H2,21,24)(H,23,25)/t12-,19+/m0/s1
InChIKeyDXDKDGUCMPXVHG-HXPMCKFVSA-N
MW375.40 g/mol
LogP2.12
Rot. Bonds6

About 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 118414670) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID118414670
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3C[C@@](C)(F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C19H22FN3O4/c1-10(2)27-15-7-13-11(6-14(15)16(21)24)4-5-22-17(13)26-9-12-8-19(3,20)18(25)23-12/h4-7,10,12H,8-9H2,1-3H3,(H2,21,24)(H,23,25)/t12-,19+/m0/s1
InChIKeyDXDKDGUCMPXVHG-HXPMCKFVSA-N
XLogP2.12
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 118414670) is 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3C[C@@](C)(F)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is DXDKDGUCMPXVHG-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-10(2)27-15-7-13-11(6-14(15)16(21)24)4-5-22-17(13)26-9-12-8-19(3,20)18(25)23-12/h4-7,10,12H,8-9H2,1-3H3,(H2,21,24)(H,23,25)/t12-,19+/m0/s1.
What are the key properties of 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).