(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide

C16H17N5O2 — CID 124622403

IUPAC(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccncn2)CCN1
InChIInChI=1S/C16H17N5O2/c22-15-10-13(12-4-2-1-3-5-12)21(9-8-18-15)16(23)20-14-6-7-17-11-19-14/h1-7,11,13H,8-10H2,(H,18,22)(H,17,19,20,23)/t13-/m1/s1
InChIKeyIEHIWUHWODLLTN-CYBMUJFWSA-N
MW311.35 g/mol
LogP1.57
Rot. Bonds2

About (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide

(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide (PubChem CID 124622403) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide
PubChem CID124622403
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccncn2)CCN1
InChIInChI=1S/C16H17N5O2/c22-15-10-13(12-4-2-1-3-5-12)21(9-8-18-15)16(23)20-14-6-7-17-11-19-14/h1-7,11,13H,8-10H2,(H,18,22)(H,17,19,20,23)/t13-/m1/s1
InChIKeyIEHIWUHWODLLTN-CYBMUJFWSA-N
XLogP1.57
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide (CID 124622403) is (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide is O=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccncn2)CCN1.
What is the InChIKey of (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide?
The InChIKey is IEHIWUHWODLLTN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-15-10-13(12-4-2-1-3-5-12)21(9-8-18-15)16(23)20-14-6-7-17-11-19-14/h1-7,11,13H,8-10H2,(H,18,22)(H,17,19,20,23)/t13-/m1/s1.
What are the key properties of (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide?
(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124622403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).