1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one

C29H40F2N6O2 — CID 155908632

IUPAC1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one
SMILESCC1COc2c(ccc(F)c2F)N1C(=O)CCCCCCCCCCCCCCNc1ncnc2nc[nH]c12
InChIInChI=1S/C29H40F2N6O2/c1-21-18-39-27-23(16-15-22(30)25(27)31)37(21)24(38)14-12-10-8-6-4-2-3-5-7-9-11-13-17-32-28-26-29(34-19-33-26)36-20-35-28/h15-16,19-21H,2-14,17-18H2,1H3,(H2,32,33,34,35,36)
InChIKeyPXJWHWJPRQPJGW-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.93
Rot. Bonds16

About 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one

1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one (PubChem CID 155908632) has the molecular formula C29H40F2N6O2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one.

Molecular Properties

Compound Name1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one
PubChem CID155908632
Molecular FormulaC29H40F2N6O2
Molecular Weight542.68 g/mol
Exact Mass542.32
IUPAC Name1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one
SMILESCC1COc2c(ccc(F)c2F)N1C(=O)CCCCCCCCCCCCCCNc1ncnc2nc[nH]c12
InChIInChI=1S/C29H40F2N6O2/c1-21-18-39-27-23(16-15-22(30)25(27)31)37(21)24(38)14-12-10-8-6-4-2-3-5-7-9-11-13-17-32-28-26-29(34-19-33-26)36-20-35-28/h15-16,19-21H,2-14,17-18H2,1H3,(H2,32,33,34,35,36)
InChIKeyPXJWHWJPRQPJGW-UHFFFAOYSA-N
XLogP6.93
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one?
The IUPAC name of 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one (CID 155908632) is 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one.
What is the SMILES notation for 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one?
The canonical SMILES for 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one is CC1COc2c(ccc(F)c2F)N1C(=O)CCCCCCCCCCCCCCNc1ncnc2nc[nH]c12.
What is the InChIKey of 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one?
The InChIKey is PXJWHWJPRQPJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N6O2/c1-21-18-39-27-23(16-15-22(30)25(27)31)37(21)24(38)14-12-10-8-6-4-2-3-5-7-9-11-13-17-32-28-26-29(34-19-33-26)36-20-35-28/h15-16,19-21H,2-14,17-18H2,1H3,(H2,32,33,34,35,36).
What are the key properties of 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one?
1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one has a molecular weight of 542.68 g/mol, XLogP of 6.93, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one is sourced from PubChem (CID 155908632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).