3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C34H19N3OS2 — CID 118602171

IUPAC3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(Oc2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/C34H19N3OS2/c1-2-10-20(11-3-1)38-33-23-13-4-7-15-26(23)35-34(36-33)37-27-16-8-5-12-21(27)22-18-19-25-30(29(22)37)40-31-24-14-6-9-17-28(24)39-32(25)31/h1-19H
InChIKeyFOHMIYVAJIDTDJ-UHFFFAOYSA-N
MW549.68 g/mol
LogP10.10
Rot. Bonds3

About 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 118602171) has the molecular formula C34H19N3OS2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID118602171
Molecular FormulaC34H19N3OS2
Molecular Weight549.68 g/mol
Exact Mass549.10
IUPAC Name3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(Oc2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/C34H19N3OS2/c1-2-10-20(11-3-1)38-33-23-13-4-7-15-26(23)35-34(36-33)37-27-16-8-5-12-21(27)22-18-19-25-30(29(22)37)40-31-24-14-6-9-17-28(24)39-32(25)31/h1-19H
InChIKeyFOHMIYVAJIDTDJ-UHFFFAOYSA-N
XLogP10.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 118602171) is 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is c1ccc(Oc2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccccc23)cc1.
What is the InChIKey of 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is FOHMIYVAJIDTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3OS2/c1-2-10-20(11-3-1)38-33-23-13-4-7-15-26(23)35-34(36-33)37-27-16-8-5-12-21(27)22-18-19-25-30(29(22)37)40-31-24-14-6-9-17-28(24)39-32(25)31/h1-19H.
What are the key properties of 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 549.68 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 118602171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).