3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride

C43H42ClFN4O6 — CID 71695903

IUPAC3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
SMILESCl.O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4cccc(F)c4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C43H41FN4O6.ClH/c44-37-10-6-7-28-25-47(31(21-33(28)37)26-45-17-19-52-20-18-45)42(50)35-24-41-40(53-27-54-41)23-34(35)39-22-36(38-11-4-5-16-46(38)39)43(51)48(29-8-2-1-3-9-29)30-12-14-32(49)15-13-30;/h1-3,6-10,12-15,22-24,31,49H,4-5,11,16-21,25-27H2;1H/t31-;/m0./s1
InChIKeyKQTVRDNOIZVKBG-YNMZEGNTSA-N
MW765.28 g/mol
LogP7.36
Rot. Bonds7

About 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride

3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride (PubChem CID 71695903) has the molecular formula C43H42ClFN4O6 and a molecular weight of 765.28 g/mol. Its IUPAC name is 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
PubChem CID71695903
Molecular FormulaC43H42ClFN4O6
Molecular Weight765.28 g/mol
Exact Mass764.28
IUPAC Name3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
SMILESCl.O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4cccc(F)c4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C43H41FN4O6.ClH/c44-37-10-6-7-28-25-47(31(21-33(28)37)26-45-17-19-52-20-18-45)42(50)35-24-41-40(53-27-54-41)23-34(35)39-22-36(38-11-4-5-16-46(38)39)43(51)48(29-8-2-1-3-9-29)30-12-14-32(49)15-13-30;/h1-3,6-10,12-15,22-24,31,49H,4-5,11,16-21,25-27H2;1H/t31-;/m0./s1
InChIKeyKQTVRDNOIZVKBG-YNMZEGNTSA-N
XLogP7.36
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.28
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The IUPAC name of 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride (CID 71695903) is 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The canonical SMILES for 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride is Cl.O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4cccc(F)c4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The InChIKey is KQTVRDNOIZVKBG-YNMZEGNTSA-N. The full InChI is InChI=1S/C43H41FN4O6.ClH/c44-37-10-6-7-28-25-47(31(21-33(28)37)26-45-17-19-52-20-18-45)42(50)35-24-41-40(53-27-54-41)23-34(35)39-22-36(38-11-4-5-16-46(38)39)43(51)48(29-8-2-1-3-9-29)30-12-14-32(49)15-13-30;/h1-3,6-10,12-15,22-24,31,49H,4-5,11,16-21,25-27H2;1H/t31-;/m0./s1.
What are the key properties of 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride has a molecular weight of 765.28 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride is sourced from PubChem (CID 71695903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).