[20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide

C34H19FN6O2 — CID 87431300

IUPAC[20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILESCOc1ccc(-c2ccc3c(c2)/c(=N\C#N)c2nc4c(nc23)/c(=N/C#N)c2cc(-c3ccc(OCF)cc3)ccc24)cc1
InChIInChI=1S/C34H19FN6O2/c1-42-23-8-2-19(3-9-23)21-6-12-25-27(14-21)29(38-17-36)33-31(25)40-34-30(39-18-37)28-15-22(7-13-26(28)32(34)41-33)20-4-10-24(11-5-20)43-16-35/h2-15H,16H2,1H3/b38-29+,39-30+
InChIKeyCGPIJBUTCZVBSR-VAEWZZBXSA-N
MW562.56 g/mol
LogP6.38
Rot. Bonds5

About [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide

[20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide (PubChem CID 87431300) has the molecular formula C34H19FN6O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide.

Molecular Properties

Compound Name[20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide
PubChem CID87431300
Molecular FormulaC34H19FN6O2
Molecular Weight562.56 g/mol
Exact Mass562.16
IUPAC Name[20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILESCOc1ccc(-c2ccc3c(c2)/c(=N\C#N)c2nc4c(nc23)/c(=N/C#N)c2cc(-c3ccc(OCF)cc3)ccc24)cc1
InChIInChI=1S/C34H19FN6O2/c1-42-23-8-2-19(3-9-23)21-6-12-25-27(14-21)29(38-17-36)33-31(25)40-34-30(39-18-37)28-15-22(7-13-26(28)32(34)41-33)20-4-10-24(11-5-20)43-16-35/h2-15H,16H2,1H3/b38-29+,39-30+
InChIKeyCGPIJBUTCZVBSR-VAEWZZBXSA-N
XLogP6.38
TPSA116.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide?
The IUPAC name of [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide (CID 87431300) is [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide.
What is the SMILES notation for [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide?
The canonical SMILES for [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide is COc1ccc(-c2ccc3c(c2)/c(=N\C#N)c2nc4c(nc23)/c(=N/C#N)c2cc(-c3ccc(OCF)cc3)ccc24)cc1.
What is the InChIKey of [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide?
The InChIKey is CGPIJBUTCZVBSR-VAEWZZBXSA-N. The full InChI is InChI=1S/C34H19FN6O2/c1-42-23-8-2-19(3-9-23)21-6-12-25-27(14-21)29(38-17-36)33-31(25)40-34-30(39-18-37)28-15-22(7-13-26(28)32(34)41-33)20-4-10-24(11-5-20)43-16-35/h2-15H,16H2,1H3/b38-29+,39-30+.
What are the key properties of [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide?
[20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide has a molecular weight of 562.56 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [20-cyanoimino-7-[4-(fluoromethoxy)phenyl]-17-(4-methoxyphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 87431300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).