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

C21H16F2N4O3 — CID 86693229

IUPAC9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncccc1F
InChIInChI=1S/C21H16F2N4O3/c1-21(29,18-14(22)3-2-6-25-18)5-4-12-9-13-17(10-15(12)23)30-8-7-27-11-16(19(24)28)26-20(13)27/h2-3,6,9-11,29H,7-8H2,1H3,(H2,24,28)
InChIKeyOMZAOMYUGJOEME-UHFFFAOYSA-N
MW410.38 g/mol
LogP1.97
Rot. Bonds2

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

9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693229) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693229
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncccc1F
InChIInChI=1S/C21H16F2N4O3/c1-21(29,18-14(22)3-2-6-25-18)5-4-12-9-13-17(10-15(12)23)30-8-7-27-11-16(19(24)28)26-20(13)27/h2-3,6,9-11,29H,7-8H2,1H3,(H2,24,28)
InChIKeyOMZAOMYUGJOEME-UHFFFAOYSA-N
XLogP1.97
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.97
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-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693229) is 9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncccc1F.
What is the InChIKey of 9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is OMZAOMYUGJOEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-21(29,18-14(22)3-2-6-25-18)5-4-12-9-13-17(10-15(12)23)30-8-7-27-11-16(19(24)28)26-20(13)27/h2-3,6,9-11,29H,7-8H2,1H3,(H2,24,28).
What are the key properties of 9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-[3-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 410.38 g/mol, XLogP of 1.97, 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-(3-fluoro-2-pyridinyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).