N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

C27H32ClFN4O2 — CID 169148169

IUPACN-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCCCOc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1
InChIInChI=1S/C27H32ClFN4O2/c1-2-15-35-25-16-19-10-11-30-27(31-20-8-9-23(29)22(28)17-20)21(19)18-24(25)32-26(34)7-6-14-33-12-4-3-5-13-33/h8-11,16-18H,2-7,12-15H2,1H3,(H,30,31)(H,32,34)
InChIKeyRAFWGDBBHYEJHO-UHFFFAOYSA-N
MW499.03 g/mol
LogP6.76
Rot. Bonds10

About N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (PubChem CID 169148169) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
PubChem CID169148169
Molecular FormulaC27H32ClFN4O2
Molecular Weight499.03 g/mol
Exact Mass498.22
IUPAC NameN-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCCCOc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1
InChIInChI=1S/C27H32ClFN4O2/c1-2-15-35-25-16-19-10-11-30-27(31-20-8-9-23(29)22(28)17-20)21(19)18-24(25)32-26(34)7-6-14-33-12-4-3-5-13-33/h8-11,16-18H,2-7,12-15H2,1H3,(H,30,31)(H,32,34)
InChIKeyRAFWGDBBHYEJHO-UHFFFAOYSA-N
XLogP6.76
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148268
N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148226
N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide
CID 169148202
N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148285
N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide
CID 169148206
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 73024755
N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]pentanamide
CID 142735679
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide
CID 169148179

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (CID 169148169) is N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is CCCOc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1.
What is the InChIKey of N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is RAFWGDBBHYEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O2/c1-2-15-35-25-16-19-10-11-30-27(31-20-8-9-23(29)22(28)17-20)21(19)18-24(25)32-26(34)7-6-14-33-12-4-3-5-13-33/h8-11,16-18H,2-7,12-15H2,1H3,(H,30,31)(H,32,34).
What are the key properties of N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 499.03 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 169148169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).