1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide

C50H41F2N7O4 — CID 123293673

IUPAC1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)Nc2ccc(OCN3CCC(Oc4ccc(NC(=O)c5cnc(N)c6cc(-c7cccc(F)c7)ccc56)cc4)CC3)cc2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C50H41F2N7O4/c51-34-5-1-3-30(23-34)32-7-17-41-43(25-32)47(53)55-27-45(41)49(60)57-36-9-13-38(14-10-36)62-29-59-21-19-40(20-22-59)63-39-15-11-37(12-16-39)58-50(61)46-28-56-48(54)44-26-33(8-18-42(44)46)31-4-2-6-35(52)24-31/h1-18,23-28,40H,19-22,29H2,(H2,53,55)(H2,54,56)(H,57,60)(H,58,61)
InChIKeyGALRCAVPSYSHOP-UHFFFAOYSA-N
MW841.92 g/mol
LogP9.94
Rot. Bonds11

About 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide

1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide (PubChem CID 123293673) has the molecular formula C50H41F2N7O4 and a molecular weight of 841.92 g/mol. Its IUPAC name is 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
PubChem CID123293673
Molecular FormulaC50H41F2N7O4
Molecular Weight841.92 g/mol
Exact Mass841.32
IUPAC Name1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)Nc2ccc(OCN3CCC(Oc4ccc(NC(=O)c5cnc(N)c6cc(-c7cccc(F)c7)ccc56)cc4)CC3)cc2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C50H41F2N7O4/c51-34-5-1-3-30(23-34)32-7-17-41-43(25-32)47(53)55-27-45(41)49(60)57-36-9-13-38(14-10-36)62-29-59-21-19-40(20-22-59)63-39-15-11-37(12-16-39)58-50(61)46-28-56-48(54)44-26-33(8-18-42(44)46)31-4-2-6-35(52)24-31/h1-18,23-28,40H,19-22,29H2,(H2,53,55)(H2,54,56)(H,57,60)(H,58,61)
InChIKeyGALRCAVPSYSHOP-UHFFFAOYSA-N
XLogP9.94
TPSA157.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.92
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide (CID 123293673) is 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide is Nc1ncc(C(=O)Nc2ccc(OCN3CCC(Oc4ccc(NC(=O)c5cnc(N)c6cc(-c7cccc(F)c7)ccc56)cc4)CC3)cc2)c2ccc(-c3cccc(F)c3)cc12.
What is the InChIKey of 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The InChIKey is GALRCAVPSYSHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F2N7O4/c51-34-5-1-3-30(23-34)32-7-17-41-43(25-32)47(53)55-27-45(41)49(60)57-36-9-13-38(14-10-36)62-29-59-21-19-40(20-22-59)63-39-15-11-37(12-16-39)58-50(61)46-28-56-48(54)44-26-33(8-18-42(44)46)31-4-2-6-35(52)24-31/h1-18,23-28,40H,19-22,29H2,(H2,53,55)(H2,54,56)(H,57,60)(H,58,61).
What are the key properties of 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide has a molecular weight of 841.92 g/mol, XLogP of 9.94, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[4-[[4-[4-[[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]amino]phenoxy]piperidin-1-yl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 123293673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).