9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C18H19F2N5O — CID 58204304

IUPAC9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCc1nc(-c2cn3c(n2)-c2ccc(C(F)F)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C18H19F2N5O/c1-10(2)25-18(21-11(3)23-25)14-9-24-6-7-26-15-8-12(16(19)20)4-5-13(15)17(24)22-14/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyNSKYEBNURFITDC-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.03
Rot. Bonds3

About 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 58204304) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID58204304
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCc1nc(-c2cn3c(n2)-c2ccc(C(F)F)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C18H19F2N5O/c1-10(2)25-18(21-11(3)23-25)14-9-24-6-7-26-15-8-12(16(19)20)4-5-13(15)17(24)22-14/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyNSKYEBNURFITDC-UHFFFAOYSA-N
XLogP4.03
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 58204304) is 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is Cc1nc(-c2cn3c(n2)-c2ccc(C(F)F)cc2OCC3)n(C(C)C)n1.
What is the InChIKey of 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is NSKYEBNURFITDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O/c1-10(2)25-18(21-11(3)23-25)14-9-24-6-7-26-15-8-12(16(19)20)4-5-13(15)17(24)22-14/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 359.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 58204304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).