(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C21H21N3O3 — CID 151598148

IUPAC(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)NCCO4)C1=N2
InChIInChI=1S/C21H21N3O3/c1-12-9-15-16(10-13(12)2)23-20-21(26,19(15)25)5-7-24(20)14-3-4-18-17(11-14)22-6-8-27-18/h3-4,9-11,22,26H,5-8H2,1-2H3/t21-/m1/s1
InChIKeyQJXGSORHNIQSDB-OAQYLSRUSA-N
MW363.42 g/mol
LogP2.98
Rot. Bonds1

About (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 151598148) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID151598148
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)NCCO4)C1=N2
InChIInChI=1S/C21H21N3O3/c1-12-9-15-16(10-13(12)2)23-20-21(26,19(15)25)5-7-24(20)14-3-4-18-17(11-14)22-6-8-27-18/h3-4,9-11,22,26H,5-8H2,1-2H3/t21-/m1/s1
InChIKeyQJXGSORHNIQSDB-OAQYLSRUSA-N
XLogP2.98
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 151598148) is (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)NCCO4)C1=N2.
What is the InChIKey of (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is QJXGSORHNIQSDB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-12-9-15-16(10-13(12)2)23-20-21(26,19(15)25)5-7-24(20)14-3-4-18-17(11-14)22-6-8-27-18/h3-4,9-11,22,26H,5-8H2,1-2H3/t21-/m1/s1.
What are the key properties of (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 363.42 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 151598148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).