[(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol

C18H22N4O2 — CID 72914380

IUPAC[(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol
SMILESCc1cc(N2C[C@H]3COc4ccccc4C[C@@]3(CO)C2)nc(N)n1
InChIInChI=1S/C18H22N4O2/c1-12-6-16(21-17(19)20-12)22-8-14-9-24-15-5-3-2-4-13(15)7-18(14,10-22)11-23/h2-6,14,23H,7-11H2,1H3,(H2,19,20,21)/t14-,18-/m0/s1
InChIKeyLXVYXQGXABVGHF-KSSFIOAISA-N
MW326.40 g/mol
LogP1.42
Rot. Bonds2

About [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol

[(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol (PubChem CID 72914380) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol.

Molecular Properties

Compound Name[(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol
PubChem CID72914380
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol
SMILESCc1cc(N2C[C@H]3COc4ccccc4C[C@@]3(CO)C2)nc(N)n1
InChIInChI=1S/C18H22N4O2/c1-12-6-16(21-17(19)20-12)22-8-14-9-24-15-5-3-2-4-13(15)7-18(14,10-22)11-23/h2-6,14,23H,7-11H2,1H3,(H2,19,20,21)/t14-,18-/m0/s1
InChIKeyLXVYXQGXABVGHF-KSSFIOAISA-N
XLogP1.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol?
The IUPAC name of [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol (CID 72914380) is [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol.
What is the SMILES notation for [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol?
The canonical SMILES for [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol is Cc1cc(N2C[C@H]3COc4ccccc4C[C@@]3(CO)C2)nc(N)n1.
What is the InChIKey of [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol?
The InChIKey is LXVYXQGXABVGHF-KSSFIOAISA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-6-16(21-17(19)20-12)22-8-14-9-24-15-5-3-2-4-13(15)7-18(14,10-22)11-23/h2-6,14,23H,7-11H2,1H3,(H2,19,20,21)/t14-,18-/m0/s1.
What are the key properties of [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol?
[(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol has a molecular weight of 326.40 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol is sourced from PubChem (CID 72914380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).