16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

C38H43FN6O6 — CID 155509706

IUPAC16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCOc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1ccncc1)CCN(C(=O)Cc1ccccc1F)CCC(=O)NCC1CCCN3C1
InChIInChI=1S/C38H43FN6O6/c1-49-32-21-31-29(35(50-2)36(32)51-3)19-28-24-45(38(48)26-10-13-40-14-11-26)18-17-43(34(47)20-27-8-4-5-9-30(27)39)16-12-33(46)41-22-25-7-6-15-44(23-25)37(28)42-31/h4-5,8-11,13-14,19,21,25H,6-7,12,15-18,20,22-24H2,1-3H3,(H,41,46)
InChIKeyKMBACYXZKGWAIY-UHFFFAOYSA-N
MW698.80 g/mol
LogP4.24
Rot. Bonds6

About 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (PubChem CID 155509706) has the molecular formula C38H43FN6O6 and a molecular weight of 698.80 g/mol. Its IUPAC name is 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.

Molecular Properties

Compound Name16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
PubChem CID155509706
Molecular FormulaC38H43FN6O6
Molecular Weight698.80 g/mol
Exact Mass698.32
IUPAC Name16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCOc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1ccncc1)CCN(C(=O)Cc1ccccc1F)CCC(=O)NCC1CCCN3C1
InChIInChI=1S/C38H43FN6O6/c1-49-32-21-31-29(35(50-2)36(32)51-3)19-28-24-45(38(48)26-10-13-40-14-11-26)18-17-43(34(47)20-27-8-4-5-9-30(27)39)16-12-33(46)41-22-25-7-6-15-44(23-25)37(28)42-31/h4-5,8-11,13-14,19,21,25H,6-7,12,15-18,20,22-24H2,1-3H3,(H,41,46)
InChIKeyKMBACYXZKGWAIY-UHFFFAOYSA-N
XLogP4.24
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one with MolForge

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Related Compounds

N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
CID 11857949
5-(4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-2-(3-fluorophenylamino)-3-methyl-3H-pyrimidin-4-one
CID 11858025
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one
CID 11858027
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(2-fluorophenyl)amino]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858028
5-[3-Fluoro-4-[[6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yl]oxy]phenyl]-2-(4-fluorophenylamino)-3-methylpyrimidin-4(3H)-one
CID 11858109
2-Benzyl-5-[3-fluoro-4-({6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl}oxy)phenyl]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858284
2-Benzyl-5-[4-({7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl}oxy)-3-fluorophenyl]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858367
2-[Amino(phenyl)methyl]-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858434
4(3H)-Pyrimidinone, 2-[(4-fluorophenyl)amino]-5-[5-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]-2-pyridinyl]-3-methyl-
CID 24769780
N-[(5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)(phenyl)methyl]-2-(dimethylamino)acetamide
CID 24971366
N-[(5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)(phenyl)methyl]propanamide
CID 24971367

Frequently Asked Questions

What is the IUPAC name of 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The IUPAC name of 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (CID 155509706) is 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.
What is the SMILES notation for 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The canonical SMILES for 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1ccncc1)CCN(C(=O)Cc1ccccc1F)CCC(=O)NCC1CCCN3C1.
What is the InChIKey of 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The InChIKey is KMBACYXZKGWAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN6O6/c1-49-32-21-31-29(35(50-2)36(32)51-3)19-28-24-45(38(48)26-10-13-40-14-11-26)18-17-43(34(47)20-27-8-4-5-9-30(27)39)16-12-33(46)41-22-25-7-6-15-44(23-25)37(28)42-31/h4-5,8-11,13-14,19,21,25H,6-7,12,15-18,20,22-24H2,1-3H3,(H,41,46).
What are the key properties of 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one has a molecular weight of 698.80 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-13-(pyridine-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is sourced from PubChem (CID 155509706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).