16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene

C31H20N2O2 — CID 161477580

IUPAC16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc(Oc3ccc4ccc5c(ncc6c7ccccc7oc65)c4c3)c2)nc1
InChIInChI=1S/C31H20N2O2/c1-19-9-14-28(32-17-19)21-5-4-6-22(15-21)34-23-12-10-20-11-13-25-30(26(20)16-23)33-18-27-24-7-2-3-8-29(24)35-31(25)27/h2-18H,1H3/i1D3
InChIKeyNZHQZCYMPNTCDV-FIBGUPNXSA-N
MW455.53 g/mol
LogP8.45
Rot. Bonds4

About 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene

16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene (PubChem CID 161477580) has the molecular formula C31H20N2O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene.

Molecular Properties

Compound Name16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
PubChem CID161477580
Molecular FormulaC31H20N2O2
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc(Oc3ccc4ccc5c(ncc6c7ccccc7oc65)c4c3)c2)nc1
InChIInChI=1S/C31H20N2O2/c1-19-9-14-28(32-17-19)21-5-4-6-22(15-21)34-23-12-10-20-11-13-25-30(26(20)16-23)33-18-27-24-7-2-3-8-29(24)35-31(25)27/h2-18H,1H3/i1D3
InChIKeyNZHQZCYMPNTCDV-FIBGUPNXSA-N
XLogP8.45
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?
The IUPAC name of 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene (CID 161477580) is 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene.
What is the SMILES notation for 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?
The canonical SMILES for 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene is [2H]C([2H])([2H])c1ccc(-c2cccc(Oc3ccc4ccc5c(ncc6c7ccccc7oc65)c4c3)c2)nc1.
What is the InChIKey of 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?
The InChIKey is NZHQZCYMPNTCDV-FIBGUPNXSA-N. The full InChI is InChI=1S/C31H20N2O2/c1-19-9-14-28(32-17-19)21-5-4-6-22(15-21)34-23-12-10-20-11-13-25-30(26(20)16-23)33-18-27-24-7-2-3-8-29(24)35-31(25)27/h2-18H,1H3/i1D3.
What are the key properties of 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?
16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene has a molecular weight of 455.53 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene is sourced from PubChem (CID 161477580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).