benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol

C25H33FN4O4 — CID 153401258

About benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol

benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol (PubChem CID 153401258) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol.

Molecular Properties

• Compound Name: benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol
• PubChem CID: 153401258
• Molecular Formula: C25H33FN4O4
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.25
• IUPAC Name: benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol
• SMILES: C#CC1(CO)CCC(C)O1.CC1C=Nc2c(N)nc(F)nc2CC1.CO.O=Cc1ccccc1
• InChI: InChI=1S/C9H11FN4.C8H12O2.C7H6O.CH4O/c1-5-2-3-6-7(12-4-5)8(11)14-9(10)13-6;1-3-8(6-9)5-4-7(2)10-8;8-6-7-4-2-1-3-5-7;1-2/h4-5H,2-3H2,1H3,(H2,11,13,14);1,7,9H,4-6H2,2H3;1-6H;2H,1H3
• InChIKey: MRSPBQVDRGDZMV-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 130.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol?

The IUPAC name of benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol (CID 153401258) is benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol.

What is the SMILES notation for benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol?

The canonical SMILES for benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol is C#CC1(CO)CCC(C)O1.CC1C=Nc2c(N)nc(F)nc2CC1.CO.O=Cc1ccccc1.

What is the InChIKey of benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol?

The InChIKey is MRSPBQVDRGDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4.C8H12O2.C7H6O.CH4O/c1-5-2-3-6-7(12-4-5)8(11)14-9(10)13-6;1-3-8(6-9)5-4-7(2)10-8;8-6-7-4-2-1-3-5-7;1-2/h4-5H,2-3H2,1H3,(H2,11,13,14);1,7,9H,4-6H2,2H3;1-6H;2H,1H3.

What are the key properties of benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol?

benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol has a molecular weight of 472.56 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzaldehyde;(2-ethynyl-5-methyloxolan-2-yl)methanol;2-fluoro-7-methyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-4-amine;methanol is sourced from PubChem (CID 153401258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).