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

C37H44FN7O6 — CID 155911501

IUPAC13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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)Cc1ccccc1F)CCN(C(=O)c1cnn(C)c1)CCC(=O)NCC1CCCN3C1
InChIInChI=1S/C37H44FN7O6/c1-42-22-27(20-40-42)37(48)43-13-11-32(46)39-19-24-8-7-12-45(21-24)36-26(16-28-30(41-36)18-31(49-2)35(51-4)34(28)50-3)23-44(15-14-43)33(47)17-25-9-5-6-10-29(25)38/h5-6,9-10,16,18,20,22,24H,7-8,11-15,17,19,21,23H2,1-4H3,(H,39,46)
InChIKeyHSMACPXCXLKHQS-UHFFFAOYSA-N
MW701.80 g/mol
LogP3.58
Rot. Bonds6

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

13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 155911501) has the molecular formula C37H44FN7O6 and a molecular weight of 701.80 g/mol. Its IUPAC name is 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 Name13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 CID155911501
Molecular FormulaC37H44FN7O6
Molecular Weight701.80 g/mol
Exact Mass701.33
IUPAC Name13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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)Cc1ccccc1F)CCN(C(=O)c1cnn(C)c1)CCC(=O)NCC1CCCN3C1
InChIInChI=1S/C37H44FN7O6/c1-42-22-27(20-40-42)37(48)43-13-11-32(46)39-19-24-8-7-12-45(21-24)36-26(16-28-30(41-36)18-31(49-2)35(51-4)34(28)50-3)23-44(15-14-43)33(47)17-25-9-5-6-10-29(25)38/h5-6,9-10,16,18,20,22,24H,7-8,11-15,17,19,21,23H2,1-4H3,(H,39,46)
InChIKeyHSMACPXCXLKHQS-UHFFFAOYSA-N
XLogP3.58
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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

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Frequently Asked Questions

What is the IUPAC name of 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 155911501) is 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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)Cc1ccccc1F)CCN(C(=O)c1cnn(C)c1)CCC(=O)NCC1CCCN3C1.
What is the InChIKey of 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 HSMACPXCXLKHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN7O6/c1-42-22-27(20-40-42)37(48)43-13-11-32(46)39-19-24-8-7-12-45(21-24)36-26(16-28-30(41-36)18-31(49-2)35(51-4)34(28)50-3)23-44(15-14-43)33(47)17-25-9-5-6-10-29(25)38/h5-6,9-10,16,18,20,22,24H,7-8,11-15,17,19,21,23H2,1-4H3,(H,39,46).
What are the key properties of 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-4-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 701.80 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(2-fluorophenyl)acetyl]-6,7,8-trimethoxy-16-(1-methylpyrazole-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 155911501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).