3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile

C29H20N4O2 — CID 44634517

About 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile

3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile (PubChem CID 44634517) has the molecular formula C29H20N4O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile
• PubChem CID: 44634517
• Molecular Formula: C29H20N4O2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.16
• IUPAC Name: 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile
• SMILES: [H]/N=c1/c2c(ncn1-c1cccc(C#N)c1)Oc1ccc3ccccc3c1C2c1cccc(OC)c1
• InChI: InChI=1S/C29H20N4O2/c1-34-22-10-5-8-20(15-22)25-26-23-11-3-2-7-19(23)12-13-24(26)35-29-27(25)28(31)33(17-32-29)21-9-4-6-18(14-21)16-30/h2-15,17,25,31H,1H3/b31-28-
• InChIKey: KUDNLFVMHPGYMU-PNOGMODKSA-N
• XLogP: 5.67
• TPSA: 83.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile?

The IUPAC name of 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile (CID 44634517) is 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile.

What is the SMILES notation for 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile?

The canonical SMILES for 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile is [H]/N=c1/c2c(ncn1-c1cccc(C#N)c1)Oc1ccc3ccccc3c1C2c1cccc(OC)c1.

What is the InChIKey of 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile?

The InChIKey is KUDNLFVMHPGYMU-PNOGMODKSA-N. The full InChI is InChI=1S/C29H20N4O2/c1-34-22-10-5-8-20(15-22)25-26-23-11-3-2-7-19(23)12-13-24(26)35-29-27(25)28(31)33(17-32-29)21-9-4-6-18(14-21)16-30/h2-15,17,25,31H,1H3/b31-28-.

What are the key properties of 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile?

3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile has a molecular weight of 456.51 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[16-imino-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]benzonitrile is sourced from PubChem (CID 44634517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).