6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H22ClFN4O3 — CID 169423250

IUPAC6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1
InChIInChI=1S/C25H22ClFN4O3/c26-16-3-5-19-20(8-16)21(12-31(25(19)34)13-23(32)29-9-14-1-2-14)24(33)30-22-11-28-10-15-7-17(27)4-6-18(15)22/h3-8,10-11,14,21H,1-2,9,12-13H2,(H,29,32)(H,30,33)
InChIKeyQALMRRBOZHIFFW-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.73
Rot. Bonds6

About 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423250) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423250
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1
InChIInChI=1S/C25H22ClFN4O3/c26-16-3-5-19-20(8-16)21(12-31(25(19)34)13-23(32)29-9-14-1-2-14)24(33)30-22-11-28-10-15-7-17(27)4-6-18(15)22/h3-8,10-11,14,21H,1-2,9,12-13H2,(H,29,32)(H,30,33)
InChIKeyQALMRRBOZHIFFW-UHFFFAOYSA-N
XLogP3.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
MAT-POS-e194df51-1
CID 156906151
MAT-POS-61f37a1a-5
CID 156906249
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
JIN-POS-6dc588a4-13
CID 156906375
2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906712
RAL-THA-2d450e86-14
CID 156906720
PET-UNK-dd44aeb6-1
CID 156907011
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
MAT-POS-5cd9ea36-11
CID 169423132
MAT-POS-5cd9ea36-9
CID 169423147

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423250) is 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1.
What is the InChIKey of 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QALMRRBOZHIFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c26-16-3-5-19-20(8-16)21(12-31(25(19)34)13-23(32)29-9-14-1-2-14)24(33)30-22-11-28-10-15-7-17(27)4-6-18(15)22/h3-8,10-11,14,21H,1-2,9,12-13H2,(H,29,32)(H,30,33).
What are the key properties of 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 480.93 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).