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

C22H19FN4O3 — CID 86693207

IUPAC9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCc1ccnc(C(C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)c1
InChIInChI=1S/C22H19FN4O3/c1-13-4-6-25-19(9-13)22(2,29)5-3-14-10-15-18(11-16(14)23)30-8-7-27-12-17(20(24)28)26-21(15)27/h4,6,9-12,29H,7-8H2,1-2H3,(H2,24,28)
InChIKeyOGMGLOUNYOWQIT-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.14
Rot. Bonds2

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

9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693207) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693207
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCc1ccnc(C(C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)c1
InChIInChI=1S/C22H19FN4O3/c1-13-4-6-25-19(9-13)22(2,29)5-3-14-10-15-18(11-16(14)23)30-8-7-27-12-17(20(24)28)26-21(15)27/h4,6,9-12,29H,7-8H2,1-2H3,(H2,24,28)
InChIKeyOGMGLOUNYOWQIT-UHFFFAOYSA-N
XLogP2.14
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693207) is 9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cc1ccnc(C(C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)c1.
What is the InChIKey of 9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is OGMGLOUNYOWQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-13-4-6-25-19(9-13)22(2,29)5-3-14-10-15-18(11-16(14)23)30-8-7-27-12-17(20(24)28)26-21(15)27/h4,6,9-12,29H,7-8H2,1-2H3,(H2,24,28).
What are the key properties of 9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).