(6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

C19H20FN3O2 — CID 136680936

IUPAC(6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)Cc3cccc(F)c3)C[C@H]21
InChIInChI=1S/C19H20FN3O2/c1-11-21-18-15(19(25)22-11)6-5-13-9-23(10-16(13)18)17(24)8-12-3-2-4-14(20)7-12/h2-4,7,13,16H,5-6,8-10H2,1H3,(H,21,22,25)/t13-,16+/m1/s1
InChIKeyNSDHQXXIQDLLIG-CJNGLKHVSA-N
MW341.39 g/mol
LogP1.95
Rot. Bonds2

About (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

(6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (PubChem CID 136680936) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name(6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
PubChem CID136680936
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name(6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)Cc3cccc(F)c3)C[C@H]21
InChIInChI=1S/C19H20FN3O2/c1-11-21-18-15(19(25)22-11)6-5-13-9-23(10-16(13)18)17(24)8-12-3-2-4-14(20)7-12/h2-4,7,13,16H,5-6,8-10H2,1H3,(H,21,22,25)/t13-,16+/m1/s1
InChIKeyNSDHQXXIQDLLIG-CJNGLKHVSA-N
XLogP1.95
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The IUPAC name of (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (CID 136680936) is (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.
What is the SMILES notation for (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The canonical SMILES for (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)Cc3cccc(F)c3)C[C@H]21.
What is the InChIKey of (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The InChIKey is NSDHQXXIQDLLIG-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-11-21-18-15(19(25)22-11)6-5-13-9-23(10-16(13)18)17(24)8-12-3-2-4-14(20)7-12/h2-4,7,13,16H,5-6,8-10H2,1H3,(H,21,22,25)/t13-,16+/m1/s1.
What are the key properties of (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
(6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one has a molecular weight of 341.39 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-8-[2-(3-fluorophenyl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is sourced from PubChem (CID 136680936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).