6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide

C20H22F3N3O4 — CID 177272907

IUPAC6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide
SMILESCCC1(O)CCn2nc(C(=O)N[C@H]3COc4ccc(C(F)(F)F)cc4C3)cc2OC1
InChIInChI=1S/C20H22F3N3O4/c1-2-19(28)5-6-26-17(30-11-19)9-15(25-26)18(27)24-14-8-12-7-13(20(21,22)23)3-4-16(12)29-10-14/h3-4,7,9,14,28H,2,5-6,8,10-11H2,1H3,(H,24,27)/t14-,19?/m1/s1
InChIKeyURXIRDCAOKXRMH-MJTSIZKDSA-N
MW425.41 g/mol
LogP2.56
Rot. Bonds3

About 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide

6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide (PubChem CID 177272907) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide
PubChem CID177272907
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide
SMILESCCC1(O)CCn2nc(C(=O)N[C@H]3COc4ccc(C(F)(F)F)cc4C3)cc2OC1
InChIInChI=1S/C20H22F3N3O4/c1-2-19(28)5-6-26-17(30-11-19)9-15(25-26)18(27)24-14-8-12-7-13(20(21,22)23)3-4-16(12)29-10-14/h3-4,7,9,14,28H,2,5-6,8,10-11H2,1H3,(H,24,27)/t14-,19?/m1/s1
InChIKeyURXIRDCAOKXRMH-MJTSIZKDSA-N
XLogP2.56
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide?
The IUPAC name of 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide (CID 177272907) is 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide.
What is the SMILES notation for 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide?
The canonical SMILES for 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide is CCC1(O)CCn2nc(C(=O)N[C@H]3COc4ccc(C(F)(F)F)cc4C3)cc2OC1.
What is the InChIKey of 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide?
The InChIKey is URXIRDCAOKXRMH-MJTSIZKDSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-2-19(28)5-6-26-17(30-11-19)9-15(25-26)18(27)24-14-8-12-7-13(20(21,22)23)3-4-16(12)29-10-14/h3-4,7,9,14,28H,2,5-6,8,10-11H2,1H3,(H,24,27)/t14-,19?/m1/s1.
What are the key properties of 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide?
6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-hydroxy-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxamide is sourced from PubChem (CID 177272907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).