11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

C32H29FN6O3 — CID 136642869

IUPAC11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCOc1ccc(Cn2nc(C)c3c4c(c(-c5cc(O)cc(F)c5)nc32)c(=O)[nH]c2cc(N3CCNCC3)ccc24)cc1
InChIInChI=1S/C32H29FN6O3/c1-18-27-28-25-8-5-22(38-11-9-34-10-12-38)16-26(25)35-32(41)29(28)30(20-13-21(33)15-23(40)14-20)36-31(27)39(37-18)17-19-3-6-24(42-2)7-4-19/h3-8,13-16,34,40H,9-12,17H2,1-2H3,(H,35,41)
InChIKeyUSWCCEASDSYFQV-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.71
Rot. Bonds5

About 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 136642869) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
PubChem CID136642869
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC Name11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCOc1ccc(Cn2nc(C)c3c4c(c(-c5cc(O)cc(F)c5)nc32)c(=O)[nH]c2cc(N3CCNCC3)ccc24)cc1
InChIInChI=1S/C32H29FN6O3/c1-18-27-28-25-8-5-22(38-11-9-34-10-12-38)16-26(25)35-32(41)29(28)30(20-13-21(33)15-23(40)14-20)36-31(27)39(37-18)17-19-3-6-24(42-2)7-4-19/h3-8,13-16,34,40H,9-12,17H2,1-2H3,(H,35,41)
InChIKeyUSWCCEASDSYFQV-UHFFFAOYSA-N
XLogP4.71
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The IUPAC name of 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 136642869) is 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.
What is the SMILES notation for 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The canonical SMILES for 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is COc1ccc(Cn2nc(C)c3c4c(c(-c5cc(O)cc(F)c5)nc32)c(=O)[nH]c2cc(N3CCNCC3)ccc24)cc1.
What is the InChIKey of 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is USWCCEASDSYFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-18-27-28-25-8-5-22(38-11-9-34-10-12-38)16-26(25)35-32(41)29(28)30(20-13-21(33)15-23(40)14-20)36-31(27)39(37-18)17-19-3-6-24(42-2)7-4-19/h3-8,13-16,34,40H,9-12,17H2,1-2H3,(H,35,41).
What are the key properties of 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 564.62 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluoro-5-hydroxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 136642869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).