9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C20H18FN5O3 — CID 86693220

IUPAC9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCn1cnc(C(C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)c1
InChIInChI=1S/C20H18FN5O3/c1-20(28,17-10-25(2)11-23-17)4-3-12-7-13-16(8-14(12)21)29-6-5-26-9-15(18(22)27)24-19(13)26/h7-11,28H,5-6H2,1-2H3,(H2,22,27)
InChIKeyUVRBXNLSPSPSOE-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.17
Rot. Bonds2

About 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693220) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693220
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCn1cnc(C(C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)c1
InChIInChI=1S/C20H18FN5O3/c1-20(28,17-10-25(2)11-23-17)4-3-12-7-13-16(8-14(12)21)29-6-5-26-9-15(18(22)27)24-19(13)26/h7-11,28H,5-6H2,1-2H3,(H2,22,27)
InChIKeyUVRBXNLSPSPSOE-UHFFFAOYSA-N
XLogP1.17
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693220) is 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cn1cnc(C(C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)c1.
What is the InChIKey of 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is UVRBXNLSPSPSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-20(28,17-10-25(2)11-23-17)4-3-12-7-13-16(8-14(12)21)29-6-5-26-9-15(18(22)27)24-19(13)26/h7-11,28H,5-6H2,1-2H3,(H2,22,27).
What are the key properties of 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).