6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C30H21ClN4O3 — CID 3913846

IUPAC6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCOc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(COc5ccc(Cl)cc5)nc4c32)cc1
InChIInChI=1S/C30H21ClN4O3/c1-36-21-11-6-19(7-12-21)26-24-15-8-18-4-2-3-5-23(18)28(24)38-30-27(26)29-33-25(34-35(29)17-32-30)16-37-22-13-9-20(31)10-14-22/h2-15,17,26H,16H2,1H3
InChIKeyTYACLGWAYQHSOV-UHFFFAOYSA-N
MW520.98 g/mol
LogP6.80
Rot. Bonds5

About 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 3913846) has the molecular formula C30H21ClN4O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID3913846
Molecular FormulaC30H21ClN4O3
Molecular Weight520.98 g/mol
Exact Mass520.13
IUPAC Name6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCOc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(COc5ccc(Cl)cc5)nc4c32)cc1
InChIInChI=1S/C30H21ClN4O3/c1-36-21-11-6-19(7-12-21)26-24-15-8-18-4-2-3-5-23(18)28(24)38-30-27(26)29-33-25(34-35(29)17-32-30)16-37-22-13-9-20(31)10-14-22/h2-15,17,26H,16H2,1H3
InChIKeyTYACLGWAYQHSOV-UHFFFAOYSA-N
XLogP6.80
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene 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 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 3913846) is 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is COc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(COc5ccc(Cl)cc5)nc4c32)cc1.
What is the InChIKey of 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is TYACLGWAYQHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O3/c1-36-21-11-6-19(7-12-21)26-24-15-8-18-4-2-3-5-23(18)28(24)38-30-27(26)29-33-25(34-35(29)17-32-30)16-37-22-13-9-20(31)10-14-22/h2-15,17,26H,16H2,1H3.
What are the key properties of 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 520.98 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 3913846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).