3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C18H18N4O4 — CID 177272927

IUPAC3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)C[C@H](c1c(C(N)=O)nn3c1OC(CO)CC3)CO2
InChIInChI=1S/C18H18N4O4/c19-7-10-1-2-14-11(5-10)6-12(9-25-14)15-16(17(20)24)21-22-4-3-13(8-23)26-18(15)22/h1-2,5,12-13,23H,3-4,6,8-9H2,(H2,20,24)/t12-,13?/m0/s1
InChIKeyGUCXOWREKPXIQA-UEWDXFNNSA-N
MW354.37 g/mol
LogP0.72
Rot. Bonds3

About 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 177272927) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID177272927
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)C[C@H](c1c(C(N)=O)nn3c1OC(CO)CC3)CO2
InChIInChI=1S/C18H18N4O4/c19-7-10-1-2-14-11(5-10)6-12(9-25-14)15-16(17(20)24)21-22-4-3-13(8-23)26-18(15)22/h1-2,5,12-13,23H,3-4,6,8-9H2,(H2,20,24)/t12-,13?/m0/s1
InChIKeyGUCXOWREKPXIQA-UEWDXFNNSA-N
XLogP0.72
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide with MolForge

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Related Compounds

3-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide
CID 177272949
N-(6-cyano-3,4-dihydro-2H-chromen-3-yl)-5-[2-(difluoromethoxy)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 167414003
3-phenyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 500476
N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-2-(cyclopropylmethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 177272967
N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 151887078
(3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile
CID 69367504
3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 130380516
3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 84620168
(3S)-3-[benzyl(ethyl)amino]-3,4-dihydro-2H-chromene-6-carbonitrile
CID 69367669
12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile
CID 167191234
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 84622820
2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
CID 166939900

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 177272927) is 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is N#Cc1ccc2c(c1)C[C@H](c1c(C(N)=O)nn3c1OC(CO)CC3)CO2.
What is the InChIKey of 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is GUCXOWREKPXIQA-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H18N4O4/c19-7-10-1-2-14-11(5-10)6-12(9-25-14)15-16(17(20)24)21-22-4-3-13(8-23)26-18(15)22/h1-2,5,12-13,23H,3-4,6,8-9H2,(H2,20,24)/t12-,13?/m0/s1.
What are the key properties of 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 177272927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).