(11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine

C27H21N3O3 — CID 98171155

About (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine

(11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine (PubChem CID 98171155) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine.

Molecular Properties

• Compound Name: (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine
• PubChem CID: 98171155
• Molecular Formula: C27H21N3O3
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.16
• IUPAC Name: (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine
• SMILES: [H]/N=c1/c2c(ncn1Cc1ccco1)Oc1c(ccc3ccccc13)[C@H]2c1ccc(OC)cc1
• InChI: InChI=1S/C27H21N3O3/c1-31-19-11-8-18(9-12-19)23-22-13-10-17-5-2-3-7-21(17)25(22)33-27-24(23)26(28)30(16-29-27)15-20-6-4-14-32-20/h2-14,16,23,28H,15H2,1H3/b28-26-/t23-/m1/s1
• InChIKey: UBWIISPDOZQKPF-WNMDNWPKSA-N
• XLogP: 5.45
• TPSA: 73.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine?

The IUPAC name of (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine (CID 98171155) is (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine.

What is the SMILES notation for (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine?

The canonical SMILES for (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine is [H]/N=c1/c2c(ncn1Cc1ccco1)Oc1c(ccc3ccccc13)[C@H]2c1ccc(OC)cc1.

What is the InChIKey of (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine?

The InChIKey is UBWIISPDOZQKPF-WNMDNWPKSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-31-19-11-8-18(9-12-19)23-22-13-10-17-5-2-3-7-21(17)25(22)33-27-24(23)26(28)30(16-29-27)15-20-6-4-14-32-20/h2-14,16,23,28H,15H2,1H3/b28-26-/t23-/m1/s1.

What are the key properties of (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine?

(11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine has a molecular weight of 435.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-14-(furan-2-ylmethyl)-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-imine is sourced from PubChem (CID 98171155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).