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

C21H22N6O2 — CID 122590521

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc3c(c2)OCCN3c2nccc(C3CC3)n2)C1
InChIInChI=1S/C21H22N6O2/c22-13-26-8-6-16(12-26)24-20(28)15-3-4-18-19(11-15)29-10-9-27(18)21-23-7-5-17(25-21)14-1-2-14/h3-5,7,11,14,16H,1-2,6,8-10,12H2,(H,24,28)/t16-/m1/s1
InChIKeyLVATWXODBSHCTF-MRXNPFEDSA-N
MW390.45 g/mol
LogP2.17
Rot. Bonds4

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 122590521) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID122590521
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc3c(c2)OCCN3c2nccc(C3CC3)n2)C1
InChIInChI=1S/C21H22N6O2/c22-13-26-8-6-16(12-26)24-20(28)15-3-4-18-19(11-15)29-10-9-27(18)21-23-7-5-17(25-21)14-1-2-14/h3-5,7,11,14,16H,1-2,6,8-10,12H2,(H,24,28)/t16-/m1/s1
InChIKeyLVATWXODBSHCTF-MRXNPFEDSA-N
XLogP2.17
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.17
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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Related Compounds

N-[(3R)-1-cyanopyrrolidin-3-yl]-N-deuterio-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175964772
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide
CID 122590548
N-(1-cyanopyrrolidin-3-yl)-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide
CID 134363605
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571568
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
CID 175084708
N-(1-cyanopyrrolidin-3-yl)-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 122590609
N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
CID 156543163
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 156776253

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 122590521) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is N#CN1CC[C@@H](NC(=O)c2ccc3c(c2)OCCN3c2nccc(C3CC3)n2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is LVATWXODBSHCTF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N6O2/c22-13-26-8-6-16(12-26)24-20(28)15-3-4-18-19(11-15)29-10-9-27(18)21-23-7-5-17(25-21)14-1-2-14/h3-5,7,11,14,16H,1-2,6,8-10,12H2,(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.17, 4 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]-4-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 122590521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).