1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol

C20H22F3N3O2 — CID 175555992

IUPAC1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol
SMILESCc1cc(N2CC(O)(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCCN2
InChIInChI=1S/C20H22F3N3O2/c1-13-9-15(26-11-19(27,12-26)20(21,22)23)4-6-16(13)25-14-3-5-17-18(10-14)28-8-2-7-24-17/h3-6,9-10,24-25,27H,2,7-8,11-12H2,1H3
InChIKeyIHCZWBNRZISDHX-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.05
Rot. Bonds3

About 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol

1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol (PubChem CID 175555992) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol.

Molecular Properties

Compound Name1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol
PubChem CID175555992
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol
SMILESCc1cc(N2CC(O)(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCCN2
InChIInChI=1S/C20H22F3N3O2/c1-13-9-15(26-11-19(27,12-26)20(21,22)23)4-6-16(13)25-14-3-5-17-18(10-14)28-8-2-7-24-17/h3-6,9-10,24-25,27H,2,7-8,11-12H2,1H3
InChIKeyIHCZWBNRZISDHX-UHFFFAOYSA-N
XLogP4.05
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol?
The IUPAC name of 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol (CID 175555992) is 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol.
What is the SMILES notation for 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol?
The canonical SMILES for 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol is Cc1cc(N2CC(O)(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCCN2.
What is the InChIKey of 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol?
The InChIKey is IHCZWBNRZISDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-13-9-15(26-11-19(27,12-26)20(21,22)23)4-6-16(13)25-14-3-5-17-18(10-14)28-8-2-7-24-17/h3-6,9-10,24-25,27H,2,7-8,11-12H2,1H3.
What are the key properties of 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol?
1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol has a molecular weight of 393.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol is sourced from PubChem (CID 175555992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).