(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one

C23H26FN7O — CID 167339569

IUPAC(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
SMILESCN1C(=O)[C@H]2CCCCCN2c2nc(NCC3=NC(Cc4ccc(F)cc4)N=C3)ncc21
InChIInChI=1S/C23H26FN7O/c1-30-19-14-27-23(29-21(19)31-10-4-2-3-5-18(31)22(30)32)26-13-17-12-25-20(28-17)11-15-6-8-16(24)9-7-15/h6-9,12,14,18,20H,2-5,10-11,13H2,1H3,(H,26,27,29)/t18-,20?/m1/s1
InChIKeyFAFXLKOCBMPIEZ-QSVWIEALSA-N
MW435.51 g/mol
LogP2.85
Rot. Bonds5

About (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one

(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one (PubChem CID 167339569) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
PubChem CID167339569
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
SMILESCN1C(=O)[C@H]2CCCCCN2c2nc(NCC3=NC(Cc4ccc(F)cc4)N=C3)ncc21
InChIInChI=1S/C23H26FN7O/c1-30-19-14-27-23(29-21(19)31-10-4-2-3-5-18(31)22(30)32)26-13-17-12-25-20(28-17)11-15-6-8-16(24)9-7-15/h6-9,12,14,18,20H,2-5,10-11,13H2,1H3,(H,26,27,29)/t18-,20?/m1/s1
InChIKeyFAFXLKOCBMPIEZ-QSVWIEALSA-N
XLogP2.85
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one?
The IUPAC name of (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one (CID 167339569) is (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one.
What is the SMILES notation for (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one?
The canonical SMILES for (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one is CN1C(=O)[C@H]2CCCCCN2c2nc(NCC3=NC(Cc4ccc(F)cc4)N=C3)ncc21.
What is the InChIKey of (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one?
The InChIKey is FAFXLKOCBMPIEZ-QSVWIEALSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-30-19-14-27-23(29-21(19)31-10-4-2-3-5-18(31)22(30)32)26-13-17-12-25-20(28-17)11-15-6-8-16(24)9-7-15/h6-9,12,14,18,20H,2-5,10-11,13H2,1H3,(H,26,27,29)/t18-,20?/m1/s1.
What are the key properties of (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one?
(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one has a molecular weight of 435.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one is sourced from PubChem (CID 167339569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).