trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

About trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 135342878) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
PubChem CID	135342878
Molecular Formula	C20H19FN4O2
Molecular Weight	366.40 g/mol
Exact Mass	366.15
IUPAC Name	trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILES	Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3CO)ncc2c(N)c1F
InChI	InChI=1S/C20H19FN4O2/c1-10-2-3-23-7-15(10)14-4-11-6-17(24-8-16(11)19(22)18(14)21)25-20(27)13-5-12(13)9-26/h2-4,6-8,12-13,26H,5,9,22H2,1H3,(H,24,25,27)/t12-,13-/m1/s1
InChIKey	XLAZWKZERHQSNE-CHWSQXEVSA-N
XLogP	2.89
TPSA	101.13 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.40
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (CID 135342878) is trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3CO)ncc2c(N)c1F.

What is the InChIKey of trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?

The InChIKey is XLAZWKZERHQSNE-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-10-2-3-23-7-15(10)14-4-11-6-17(24-8-16(11)19(22)18(14)21)25-20(27)13-5-12(13)9-26/h2-4,6-8,12-13,26H,5,9,22H2,1H3,(H,24,25,27)/t12-,13-/m1/s1.

What are the key properties of trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?

trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).