(6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one

C24H24FN5O3 — CID 146203456

IUPAC(6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
SMILESCc1nc(NCc2ccc(OCc3ccc(F)cc3)cc2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21
InChIInChI=1S/C24H24FN5O3/c1-14-21-22(30-12-18(31)10-20(30)23(32)28-21)29-24(27-14)26-11-15-4-8-19(9-5-15)33-13-16-2-6-17(25)7-3-16/h2-9,18,20,31H,10-13H2,1H3,(H,28,32)(H,26,27,29)/t18-,20+/m1/s1
InChIKeyKLJJGRNFCSQGBS-QUCCMNQESA-N
MW449.49 g/mol
LogP3.01
Rot. Bonds6

About (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one

(6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one (PubChem CID 146203456) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
PubChem CID146203456
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name(6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
SMILESCc1nc(NCc2ccc(OCc3ccc(F)cc3)cc2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21
InChIInChI=1S/C24H24FN5O3/c1-14-21-22(30-12-18(31)10-20(30)23(32)28-21)29-24(27-14)26-11-15-4-8-19(9-5-15)33-13-16-2-6-17(25)7-3-16/h2-9,18,20,31H,10-13H2,1H3,(H,28,32)(H,26,27,29)/t18-,20+/m1/s1
InChIKeyKLJJGRNFCSQGBS-QUCCMNQESA-N
XLogP3.01
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The IUPAC name of (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one (CID 146203456) is (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one.
What is the SMILES notation for (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The canonical SMILES for (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one is Cc1nc(NCc2ccc(OCc3ccc(F)cc3)cc2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21.
What is the InChIKey of (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The InChIKey is KLJJGRNFCSQGBS-QUCCMNQESA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-14-21-22(30-12-18(31)10-20(30)23(32)28-21)29-24(27-14)26-11-15-4-8-19(9-5-15)33-13-16-2-6-17(25)7-3-16/h2-9,18,20,31H,10-13H2,1H3,(H,28,32)(H,26,27,29)/t18-,20+/m1/s1.
What are the key properties of (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
(6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one has a molecular weight of 449.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 146203456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).