5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C25H21N3O3 — CID 10454293

IUPAC5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2c(oc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c(=O)n1CCCO
InChIInChI=1S/C25H21N3O3/c1-16-26-22-21-19(17-9-4-2-5-10-17)15-20(18-11-6-3-7-12-18)27-24(21)31-23(22)25(30)28(16)13-8-14-29/h2-7,9-12,15,29H,8,13-14H2,1H3
InChIKeyQUBBCWPNFSEQIW-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.56
Rot. Bonds5

About 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 10454293) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID10454293
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2c(oc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c(=O)n1CCCO
InChIInChI=1S/C25H21N3O3/c1-16-26-22-21-19(17-9-4-2-5-10-17)15-20(18-11-6-3-7-12-18)27-24(21)31-23(22)25(30)28(16)13-8-14-29/h2-7,9-12,15,29H,8,13-14H2,1H3
InChIKeyQUBBCWPNFSEQIW-UHFFFAOYSA-N
XLogP4.56
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 10454293) is 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1nc2c(oc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c(=O)n1CCCO.
What is the InChIKey of 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is QUBBCWPNFSEQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-16-26-22-21-19(17-9-4-2-5-10-17)15-20(18-11-6-3-7-12-18)27-24(21)31-23(22)25(30)28(16)13-8-14-29/h2-7,9-12,15,29H,8,13-14H2,1H3.
What are the key properties of 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 411.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 10454293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).