(6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine

C22H24N4O — CID 118291108

IUPAC(6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
SMILESCCNc1ncc2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C22H24N4O/c1-3-23-21-24-12-15-9-10-18-14(2)19-16(13-25-27-19)11-22(18,20(15)26-21)17-7-5-4-6-8-17/h4-8,12-14,18H,3,9-11H2,1-2H3,(H,23,24,26)/t14-,18-,22+/m0/s1
InChIKeyCKPFXFJAMOIXFF-VELBRHGASA-N
MW360.46 g/mol
LogP4.10
Rot. Bonds3

About (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine

(6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine (PubChem CID 118291108) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine.

Molecular Properties

Compound Name(6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
PubChem CID118291108
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
SMILESCCNc1ncc2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C22H24N4O/c1-3-23-21-24-12-15-9-10-18-14(2)19-16(13-25-27-19)11-22(18,20(15)26-21)17-7-5-4-6-8-17/h4-8,12-14,18H,3,9-11H2,1-2H3,(H,23,24,26)/t14-,18-,22+/m0/s1
InChIKeyCKPFXFJAMOIXFF-VELBRHGASA-N
XLogP4.10
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine?
The IUPAC name of (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine (CID 118291108) is (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine.
What is the SMILES notation for (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine?
The canonical SMILES for (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine is CCNc1ncc2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine?
The InChIKey is CKPFXFJAMOIXFF-VELBRHGASA-N. The full InChI is InChI=1S/C22H24N4O/c1-3-23-21-24-12-15-9-10-18-14(2)19-16(13-25-27-19)11-22(18,20(15)26-21)17-7-5-4-6-8-17/h4-8,12-14,18H,3,9-11H2,1-2H3,(H,23,24,26)/t14-,18-,22+/m0/s1.
What are the key properties of (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine?
(6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine has a molecular weight of 360.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-N-ethyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine is sourced from PubChem (CID 118291108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).