N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide

C22H29N3O4 — CID 167413995

IUPACN-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide
SMILESCCOCC1CCn2nc(C(=O)NC3COc4ccc(C)cc4C3C)cc2OC1
InChIInChI=1S/C22H29N3O4/c1-4-27-11-16-7-8-25-21(29-12-16)10-18(24-25)22(26)23-19-13-28-20-6-5-14(2)9-17(20)15(19)3/h5-6,9-10,15-16,19H,4,7-8,11-13H2,1-3H3,(H,23,26)
InChIKeyHOJGLXUKFHQEPP-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.92
Rot. Bonds5

About N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide

N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide (PubChem CID 167413995) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide
PubChem CID167413995
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide
SMILESCCOCC1CCn2nc(C(=O)NC3COc4ccc(C)cc4C3C)cc2OC1
InChIInChI=1S/C22H29N3O4/c1-4-27-11-16-7-8-25-21(29-12-16)10-18(24-25)22(26)23-19-13-28-20-6-5-14(2)9-17(20)15(19)3/h5-6,9-10,15-16,19H,4,7-8,11-13H2,1-3H3,(H,23,26)
InChIKeyHOJGLXUKFHQEPP-UHFFFAOYSA-N
XLogP2.92
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide?
The IUPAC name of N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide (CID 167413995) is N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide is CCOCC1CCn2nc(C(=O)NC3COc4ccc(C)cc4C3C)cc2OC1.
What is the InChIKey of N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide?
The InChIKey is HOJGLXUKFHQEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-27-11-16-7-8-25-21(29-12-16)10-18(24-25)22(26)23-19-13-28-20-6-5-14(2)9-17(20)15(19)3/h5-6,9-10,15-16,19H,4,7-8,11-13H2,1-3H3,(H,23,26).
What are the key properties of N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide?
N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-3,4-dihydro-2H-chromen-3-yl)-6-(ethoxymethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxamide is sourced from PubChem (CID 167413995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).