18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene

C37H21N5O — CID 129128007

IUPAC18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c3c3oc5ccccc5c3n3c5ccccc5nc43)nc3ccccc23)cc1
InChIInChI=1S/C37H21N5O/c1-2-12-22(13-3-1)32-23-14-4-7-17-26(23)39-37(40-32)42-28-19-9-5-15-24(28)31-34(42)35-33(25-16-6-11-21-30(25)43-35)41-29-20-10-8-18-27(29)38-36(31)41/h1-21H
InChIKeyIEBIYAHXAAJSDR-UHFFFAOYSA-N
MW551.61 g/mol
LogP9.09
Rot. Bonds2

About 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene

18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene (PubChem CID 129128007) has the molecular formula C37H21N5O and a molecular weight of 551.61 g/mol. Its IUPAC name is 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene.

Molecular Properties

Compound Name18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene
PubChem CID129128007
Molecular FormulaC37H21N5O
Molecular Weight551.61 g/mol
Exact Mass551.17
IUPAC Name18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c3c3oc5ccccc5c3n3c5ccccc5nc43)nc3ccccc23)cc1
InChIInChI=1S/C37H21N5O/c1-2-12-22(13-3-1)32-23-14-4-7-17-26(23)39-37(40-32)42-28-19-9-5-15-24(28)31-34(42)35-33(25-16-6-11-21-30(25)43-35)41-29-20-10-8-18-27(29)38-36(31)41/h1-21H
InChIKeyIEBIYAHXAAJSDR-UHFFFAOYSA-N
XLogP9.09
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene?
The IUPAC name of 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene (CID 129128007) is 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene.
What is the SMILES notation for 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene?
The canonical SMILES for 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene is c1ccc(-c2nc(-n3c4ccccc4c4c3c3oc5ccccc5c3n3c5ccccc5nc43)nc3ccccc23)cc1.
What is the InChIKey of 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene?
The InChIKey is IEBIYAHXAAJSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5O/c1-2-12-22(13-3-1)32-23-14-4-7-17-26(23)39-37(40-32)42-28-19-9-5-15-24(28)31-34(42)35-33(25-16-6-11-21-30(25)43-35)41-29-20-10-8-18-27(29)38-36(31)41/h1-21H.
What are the key properties of 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene?
18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene has a molecular weight of 551.61 g/mol, XLogP of 9.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-phenylquinazolin-2-yl)-21-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3,5,7,9,11(19),12,14,16,22,24,26-dodecaene is sourced from PubChem (CID 129128007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).