4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C16H18ClN3O — CID 62478030

IUPAC4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESClc1nc(N2CCOC3CCCCC32)c2ccccc2n1
InChIInChI=1S/C16H18ClN3O/c17-16-18-12-6-2-1-5-11(12)15(19-16)20-9-10-21-14-8-4-3-7-13(14)20/h1-2,5-6,13-14H,3-4,7-10H2
InChIKeyPSJKIWQOAQTWDT-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.43
Rot. Bonds1

About 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 62478030) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID62478030
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESClc1nc(N2CCOC3CCCCC32)c2ccccc2n1
InChIInChI=1S/C16H18ClN3O/c17-16-18-12-6-2-1-5-11(12)15(19-16)20-9-10-21-14-8-4-3-7-13(14)20/h1-2,5-6,13-14H,3-4,7-10H2
InChIKeyPSJKIWQOAQTWDT-UHFFFAOYSA-N
XLogP3.43
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 62478030) is 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Clc1nc(N2CCOC3CCCCC32)c2ccccc2n1.
What is the InChIKey of 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is PSJKIWQOAQTWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-16-18-12-6-2-1-5-11(12)15(19-16)20-9-10-21-14-8-4-3-7-13(14)20/h1-2,5-6,13-14H,3-4,7-10H2.
What are the key properties of 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 303.79 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 62478030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).