1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide

C23H24FN5O3 — CID 71679126

IUPAC1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NC(CO)CNC(=O)NC2CC2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C23H24FN5O3/c24-15-3-1-2-13(8-15)14-4-7-18-19(9-14)21(25)26-11-20(18)22(31)28-17(12-30)10-27-23(32)29-16-5-6-16/h1-4,7-9,11,16-17,30H,5-6,10,12H2,(H2,25,26)(H,28,31)(H2,27,29,32)
InChIKeyXJSXQCIVSJVZOV-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.18
Rot. Bonds7

About 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide

1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide (PubChem CID 71679126) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
PubChem CID71679126
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NC(CO)CNC(=O)NC2CC2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C23H24FN5O3/c24-15-3-1-2-13(8-15)14-4-7-18-19(9-14)21(25)26-11-20(18)22(31)28-17(12-30)10-27-23(32)29-16-5-6-16/h1-4,7-9,11,16-17,30H,5-6,10,12H2,(H2,25,26)(H,28,31)(H2,27,29,32)
InChIKeyXJSXQCIVSJVZOV-UHFFFAOYSA-N
XLogP2.18
TPSA129.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide (CID 71679126) is 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide is Nc1ncc(C(=O)NC(CO)CNC(=O)NC2CC2)c2ccc(-c3cccc(F)c3)cc12.
What is the InChIKey of 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The InChIKey is XJSXQCIVSJVZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c24-15-3-1-2-13(8-15)14-4-7-18-19(9-14)21(25)26-11-20(18)22(31)28-17(12-30)10-27-23(32)29-16-5-6-16/h1-4,7-9,11,16-17,30H,5-6,10,12H2,(H2,25,26)(H,28,31)(H2,27,29,32).
What are the key properties of 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 71679126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).