(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C25H25N5O — CID 118291192

IUPAC(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2cnn(C)c2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H25N5O/c1-15-21-10-9-20-22(18-12-26-30(3)14-18)28-16(2)29-24(20)25(21,19-7-5-4-6-8-19)11-17-13-27-31-23(15)17/h4-8,12-15,21H,9-11H2,1-3H3/t15-,21-,25+/m0/s1
InChIKeyPWQRTILXVGTKGK-HHCYOLOASA-N
MW411.51 g/mol
LogP4.38
Rot. Bonds2

About (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118291192) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118291192
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2cnn(C)c2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H25N5O/c1-15-21-10-9-20-22(18-12-26-30(3)14-18)28-16(2)29-24(20)25(21,19-7-5-4-6-8-19)11-17-13-27-31-23(15)17/h4-8,12-15,21H,9-11H2,1-3H3/t15-,21-,25+/m0/s1
InChIKeyPWQRTILXVGTKGK-HHCYOLOASA-N
XLogP4.38
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118291192) is (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is Cc1nc(-c2cnn(C)c2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is PWQRTILXVGTKGK-HHCYOLOASA-N. The full InChI is InChI=1S/C25H25N5O/c1-15-21-10-9-20-22(18-12-26-30(3)14-18)28-16(2)29-24(20)25(21,19-7-5-4-6-8-19)11-17-13-27-31-23(15)17/h4-8,12-15,21H,9-11H2,1-3H3/t15-,21-,25+/m0/s1.
What are the key properties of (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 411.51 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).