(4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C47H48FN5O6 — CID 121453429

About (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

(4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453429) has the molecular formula C47H48FN5O6 and a molecular weight of 797.93 g/mol. Its IUPAC name is (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 121453429
• Molecular Formula: C47H48FN5O6
• Molecular Weight: 797.93 g/mol
• Exact Mass: 797.36
• IUPAC Name: (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(F)cc2)CC3)n2c1CCCC2)c1ccc(O)cc1
• InChI: InChI=1S/C47H48FN5O6/c1-49(36-11-13-38(54)14-12-36)45(55)42-27-44(52-18-5-4-8-43(42)52)40-25-32-17-19-51(47(57)59-39-15-9-35(48)10-16-39)28-34(32)26-41(40)46(56)53-29-33-7-3-2-6-31(33)24-37(53)30-50-20-22-58-23-21-50/h2-3,6-7,9-16,25-27,37,54H,4-5,8,17-24,28-30H2,1H3/t37-/m0/s1
• InChIKey: NJSIPNYBOZEQBD-QNGWXLTQSA-N
• XLogP: 7.07
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.93
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453429) is (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(F)cc2)CC3)n2c1CCCC2)c1ccc(O)cc1.

What is the InChIKey of (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is NJSIPNYBOZEQBD-QNGWXLTQSA-N. The full InChI is InChI=1S/C47H48FN5O6/c1-49(36-11-13-38(54)14-12-36)45(55)42-27-44(52-18-5-4-8-43(42)52)40-25-32-17-19-51(47(57)59-39-15-9-35(48)10-16-39)28-34(32)26-41(40)46(56)53-29-33-7-3-2-6-31(33)24-37(53)30-50-20-22-58-23-21-50/h2-3,6-7,9-16,25-27,37,54H,4-5,8,17-24,28-30H2,1H3/t37-/m0/s1.

What are the key properties of (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

(4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 797.93 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).