21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C31H21N3O — CID 118602300

IUPAC21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2c1oc1c2ccc2c3ccccc3n(-c3ncnc4ccccc34)c21
InChIInChI=1S/C31H21N3O/c1-31(2)23-12-6-3-10-20(23)26-22-16-15-19-18-9-5-8-14-25(18)34(27(19)28(22)35-29(26)31)30-21-11-4-7-13-24(21)32-17-33-30/h3-17H,1-2H3
InChIKeyBTJVZNQUDIKJDZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP7.78
Rot. Bonds1

About 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 118602300) has the molecular formula C31H21N3O and a molecular weight of 451.53 g/mol. Its IUPAC name is 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

Compound Name21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
PubChem CID118602300
Molecular FormulaC31H21N3O
Molecular Weight451.53 g/mol
Exact Mass451.17
IUPAC Name21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2c1oc1c2ccc2c3ccccc3n(-c3ncnc4ccccc34)c21
InChIInChI=1S/C31H21N3O/c1-31(2)23-12-6-3-10-20(23)26-22-16-15-19-18-9-5-8-14-25(18)34(27(19)28(22)35-29(26)31)30-21-11-4-7-13-24(21)32-17-33-30/h3-17H,1-2H3
InChIKeyBTJVZNQUDIKJDZ-UHFFFAOYSA-N
XLogP7.78
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602273
5,5-dimethyl-27-(4-phenylquinazolin-2-yl)-3-oxa-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602287
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602298
9,9-dimethyl-15-(3-phenylquinoxalin-2-yl)-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 129193081
9-quinazolin-4-yl-3-(9-quinazolin-4-ylcarbazol-3-yl)carbazole
CID 166905672
12,12-dimethyl-11-pyrimidin-2-ylindeno[2,1-a]carbazole
CID 118502203
12-dibenzofuran-3-yl-7,7-dimethylindeno[1,2-a]carbazole
CID 118502345
12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 130333810
12-(9,9-dimethylfluoren-1-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 146761337
12-[2-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 130334090
11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one
CID 118248343
7,7-dimethyl-12-triphenylen-2-ylindeno[1,2-a]carbazole
CID 90441170

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The IUPAC name of 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 118602300) is 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.
What is the SMILES notation for 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The canonical SMILES for 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is CC1(C)c2ccccc2-c2c1oc1c2ccc2c3ccccc3n(-c3ncnc4ccccc34)c21.
What is the InChIKey of 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The InChIKey is BTJVZNQUDIKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O/c1-31(2)23-12-6-3-10-20(23)26-22-16-15-19-18-9-5-8-14-25(18)34(27(19)28(22)35-29(26)31)30-21-11-4-7-13-24(21)32-17-33-30/h3-17H,1-2H3.
What are the key properties of 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 451.53 g/mol, XLogP of 7.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 118602300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).