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

C19H19ClF3N3O4 — CID 177272949

IUPAC3-[(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
SMILESNC(=O)c1nn2c(c1[C@@H]1COc3ccc(Cl)cc3C1)OCC(OCC(F)(F)F)CC2
InChIInChI=1S/C19H19ClF3N3O4/c20-12-1-2-14-10(6-12)5-11(7-28-14)15-16(17(24)27)25-26-4-3-13(8-29-18(15)26)30-9-19(21,22)23/h1-2,6,11,13H,3-5,7-9H2,(H2,24,27)/t11-,13?/m0/s1
InChIKeyOVGOOJBGHGMEJX-AMGKYWFPSA-N
MW445.83 g/mol
LogP3.08
Rot. Bonds4

About 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

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 (PubChem CID 177272949) has the molecular formula C19H19ClF3N3O4 and a molecular weight of 445.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID177272949
Molecular FormulaC19H19ClF3N3O4
Molecular Weight445.83 g/mol
Exact Mass445.10
IUPAC Name3-[(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
SMILESNC(=O)c1nn2c(c1[C@@H]1COc3ccc(Cl)cc3C1)OCC(OCC(F)(F)F)CC2
InChIInChI=1S/C19H19ClF3N3O4/c20-12-1-2-14-10(6-12)5-11(7-28-14)15-16(17(24)27)25-26-4-3-13(8-29-18(15)26)30-9-19(21,22)23/h1-2,6,11,13H,3-5,7-9H2,(H2,24,27)/t11-,13?/m0/s1
InChIKeyOVGOOJBGHGMEJX-AMGKYWFPSA-N
XLogP3.08
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
[2-(aminomethyl)pyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 119631032
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate
CID 102198272
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060
(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94122493
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
(3R)-6-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1nn2c(c1[C@@H]1COc3ccc(Cl)cc3C1)OCC(OCC(F)(F)F)CC2.
What is the InChIKey of 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?
The InChIKey is OVGOOJBGHGMEJX-AMGKYWFPSA-N. The full InChI is InChI=1S/C19H19ClF3N3O4/c20-12-1-2-14-10(6-12)5-11(7-28-14)15-16(17(24)27)25-26-4-3-13(8-29-18(15)26)30-9-19(21,22)23/h1-2,6,11,13H,3-5,7-9H2,(H2,24,27)/t11-,13?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.83 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177272949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).