(1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide

C23H23FN4O2 — CID 135342476

IUPAC(1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@@H]4CCC[C@@H](O)[C@@H]43)ncc2c(N)c1F
InChIInChI=1S/C23H23FN4O2/c1-11-5-6-26-9-15(11)14-7-12-8-18(27-10-16(12)22(25)21(14)24)28-23(30)20-13-3-2-4-17(29)19(13)20/h5-10,13,17,19-20,29H,2-4,25H2,1H3,(H,27,28,30)/t13-,17-,19-,20+/m1/s1
InChIKeyQCTWMSVSYKCEET-HSGBFHSBSA-N
MW406.46 g/mol
LogP3.67
Rot. Bonds3

About (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide

(1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 135342476) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide
PubChem CID135342476
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@@H]4CCC[C@@H](O)[C@@H]43)ncc2c(N)c1F
InChIInChI=1S/C23H23FN4O2/c1-11-5-6-26-9-15(11)14-7-12-8-18(27-10-16(12)22(25)21(14)24)28-23(30)20-13-3-2-4-17(29)19(13)20/h5-10,13,17,19-20,29H,2-4,25H2,1H3,(H,27,28,30)/t13-,17-,19-,20+/m1/s1
InChIKeyQCTWMSVSYKCEET-HSGBFHSBSA-N
XLogP3.67
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide (CID 135342476) is (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@@H]4CCC[C@@H](O)[C@@H]43)ncc2c(N)c1F.
What is the InChIKey of (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is QCTWMSVSYKCEET-HSGBFHSBSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-11-5-6-26-9-15(11)14-7-12-8-18(27-10-16(12)22(25)21(14)24)28-23(30)20-13-3-2-4-17(29)19(13)20/h5-10,13,17,19-20,29H,2-4,25H2,1H3,(H,27,28,30)/t13-,17-,19-,20+/m1/s1.
What are the key properties of (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide?
(1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-hydroxybicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 135342476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).