N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C32H25FN4O2 — CID 135342403

IUPACN-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccncc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)C3CC3F)cc2c1
InChIInChI=1S/C32H25FN4O2/c1-39-29-12-13-34-18-26(29)22-14-23-16-30(37-32(38)24-17-27(24)33)35-19-25(23)28(15-22)36-31(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,18-19,24,27H,17H2,1H3,(H,35,37,38)
InChIKeyPDARAMLKSDPRKS-UHFFFAOYSA-N
MW516.58 g/mol
LogP6.77
Rot. Bonds7

About N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 135342403) has the molecular formula C32H25FN4O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID135342403
Molecular FormulaC32H25FN4O2
Molecular Weight516.58 g/mol
Exact Mass516.20
IUPAC NameN-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccncc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)C3CC3F)cc2c1
InChIInChI=1S/C32H25FN4O2/c1-39-29-12-13-34-18-26(29)22-14-23-16-30(37-32(38)24-17-27(24)33)35-19-25(23)28(15-22)36-31(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,18-19,24,27H,17H2,1H3,(H,35,37,38)
InChIKeyPDARAMLKSDPRKS-UHFFFAOYSA-N
XLogP6.77
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 135342403) is N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is COc1ccncc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)C3CC3F)cc2c1.
What is the InChIKey of N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is PDARAMLKSDPRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O2/c1-39-29-12-13-34-18-26(29)22-14-23-16-30(37-32(38)24-17-27(24)33)35-19-25(23)28(15-22)36-31(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,18-19,24,27H,17H2,1H3,(H,35,37,38).
What are the key properties of N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 135342403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).