6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid

C20H18N4O3 — CID 90091753

IUPAC6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid
SMILESO=C(O)C1c2cncnc2OCCN1Cc1ccccc1-c1cccnc1
InChIInChI=1S/C20H18N4O3/c25-20(26)18-17-11-22-13-23-19(17)27-9-8-24(18)12-15-4-1-2-6-16(15)14-5-3-7-21-10-14/h1-7,10-11,13,18H,8-9,12H2,(H,25,26)
InChIKeyZRXMAMBJHMMOLW-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.56
Rot. Bonds4

About 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid

6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid (PubChem CID 90091753) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid.

Molecular Properties

Compound Name6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid
PubChem CID90091753
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid
SMILESO=C(O)C1c2cncnc2OCCN1Cc1ccccc1-c1cccnc1
InChIInChI=1S/C20H18N4O3/c25-20(26)18-17-11-22-13-23-19(17)27-9-8-24(18)12-15-4-1-2-6-16(15)14-5-3-7-21-10-14/h1-7,10-11,13,18H,8-9,12H2,(H,25,26)
InChIKeyZRXMAMBJHMMOLW-UHFFFAOYSA-N
XLogP2.56
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid?
The IUPAC name of 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid (CID 90091753) is 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid.
What is the SMILES notation for 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid?
The canonical SMILES for 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid is O=C(O)C1c2cncnc2OCCN1Cc1ccccc1-c1cccnc1.
What is the InChIKey of 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid?
The InChIKey is ZRXMAMBJHMMOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-20(26)18-17-11-22-13-23-19(17)27-9-8-24(18)12-15-4-1-2-6-16(15)14-5-3-7-21-10-14/h1-7,10-11,13,18H,8-9,12H2,(H,25,26).
What are the key properties of 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid?
6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid is sourced from PubChem (CID 90091753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).