(6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C21H23N7O2 — CID 71468950

IUPAC(6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCn1cnc2c(N3C[C@@H]4CCCN4c4nc(NC)ncc4C3=O)cccc2c1=O
InChIInChI=1S/C21H23N7O2/c1-3-26-12-24-17-14(19(26)29)7-4-8-16(17)28-11-13-6-5-9-27(13)18-15(20(28)30)10-23-21(22-2)25-18/h4,7-8,10,12-13H,3,5-6,9,11H2,1-2H3,(H,22,23,25)/t13-/m0/s1
InChIKeyVTHKSLWTPPZOCJ-ZDUSSCGKSA-N
MW405.46 g/mol
LogP1.88
Rot. Bonds3

About (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 71468950) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID71468950
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCn1cnc2c(N3C[C@@H]4CCCN4c4nc(NC)ncc4C3=O)cccc2c1=O
InChIInChI=1S/C21H23N7O2/c1-3-26-12-24-17-14(19(26)29)7-4-8-16(17)28-11-13-6-5-9-27(13)18-15(20(28)30)10-23-21(22-2)25-18/h4,7-8,10,12-13H,3,5-6,9,11H2,1-2H3,(H,22,23,25)/t13-/m0/s1
InChIKeyVTHKSLWTPPZOCJ-ZDUSSCGKSA-N
XLogP1.88
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 71468950) is (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCn1cnc2c(N3C[C@@H]4CCCN4c4nc(NC)ncc4C3=O)cccc2c1=O.
What is the InChIKey of (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is VTHKSLWTPPZOCJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-3-26-12-24-17-14(19(26)29)7-4-8-16(17)28-11-13-6-5-9-27(13)18-15(20(28)30)10-23-21(22-2)25-18/h4,7-8,10,12-13H,3,5-6,9,11H2,1-2H3,(H,22,23,25)/t13-/m0/s1.
What are the key properties of (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 405.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(3-ethyl-4-oxoquinazolin-8-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 71468950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).