N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C18H18N6O2 — CID 175964772

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILES[2H]N(C(=O)c1ccc2c(c1)OCCN2c1ncccn1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C18H18N6O2/c19-12-23-7-4-14(11-23)22-17(25)13-2-3-15-16(10-13)26-9-8-24(15)18-20-5-1-6-21-18/h1-3,5-6,10,14H,4,7-9,11H2,(H,22,25)/t14-/m1/s1/i/hD
InChIKeyNZDKORJPNQAFGO-TXSWKLNFSA-N
MW351.39 g/mol
LogP1.29
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 175964772) has the molecular formula C18H18N6O2 and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID175964772
Molecular FormulaC18H18N6O2
Molecular Weight351.39 g/mol
Exact Mass351.16
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILES[2H]N(C(=O)c1ccc2c(c1)OCCN2c1ncccn1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C18H18N6O2/c19-12-23-7-4-14(11-23)22-17(25)13-2-3-15-16(10-13)26-9-8-24(15)18-20-5-1-6-21-18/h1-3,5-6,10,14H,4,7-9,11H2,(H,22,25)/t14-/m1/s1/i/hD
InChIKeyNZDKORJPNQAFGO-TXSWKLNFSA-N
XLogP1.29
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 175964772) is N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide is [2H]N(C(=O)c1ccc2c(c1)OCCN2c1ncccn1)[C@@H]1CCN(C#N)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is NZDKORJPNQAFGO-TXSWKLNFSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-12-23-7-4-14(11-23)22-17(25)13-2-3-15-16(10-13)26-9-8-24(15)18-20-5-1-6-21-18/h1-3,5-6,10,14H,4,7-9,11H2,(H,22,25)/t14-/m1/s1/i/hD.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 351.39 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 175964772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).