9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C25H33FN6OS — CID 66558421

IUPAC9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCc1nc(-c2cn3c(n2)-c2cc(SC4CCN(C(C)C)CC4)c(F)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C25H33FN6OS/c1-15(2)30-8-6-18(7-9-30)34-23-12-19-22(13-20(23)26)33-11-10-31-14-21(28-24(19)31)25-27-17(5)29-32(25)16(3)4/h12-16,18H,6-11H2,1-5H3
InChIKeyIDIPLFTUVURIRR-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.19
Rot. Bonds5

About 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 66558421) has the molecular formula C25H33FN6OS and a molecular weight of 484.65 g/mol. Its IUPAC name is 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID66558421
Molecular FormulaC25H33FN6OS
Molecular Weight484.65 g/mol
Exact Mass484.24
IUPAC Name9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCc1nc(-c2cn3c(n2)-c2cc(SC4CCN(C(C)C)CC4)c(F)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C25H33FN6OS/c1-15(2)30-8-6-18(7-9-30)34-23-12-19-22(13-20(23)26)33-11-10-31-14-21(28-24(19)31)25-27-17(5)29-32(25)16(3)4/h12-16,18H,6-11H2,1-5H3
InChIKeyIDIPLFTUVURIRR-UHFFFAOYSA-N
XLogP5.19
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine with MolForge

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Launch Full Analysis

Related Compounds

10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 68313143
10-[(1R)-1-(4-tert-butylpiperazin-1-yl)ethyl]-9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 68312763
10-((4-tert-butylpiperazin-1-yl)methyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine
CID 66558242
10-(4-Tert-butylpiperazin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558414
10-[(1S)-1-(4-tert-butylpiperazin-1-yl)ethyl]-9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 68312817
2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrob enzo[f]imidazo[1,2-d][1,4]oxazepine
CID 68313479
10-(1-tert-butylpiperidin-4-ylsulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine
CID 66558592
10-[(R)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 145956080
1-[4-[(1S)-1-[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]ethyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 68312724
9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 68312896
10-[1-(4-Ethylpiperazin-1-yl)ethyl]-9-fluoro-2-(2-isopropyl-5-methyl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 68312915
2-[4-[(1R)-1-[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]ethyl]piperazin-1-yl]-2-methylpropan-1-ol
CID 68312990

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 66558421) is 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is Cc1nc(-c2cn3c(n2)-c2cc(SC4CCN(C(C)C)CC4)c(F)cc2OCC3)n(C(C)C)n1.
What is the InChIKey of 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is IDIPLFTUVURIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6OS/c1-15(2)30-8-6-18(7-9-30)34-23-12-19-22(13-20(23)26)33-11-10-31-14-21(28-24(19)31)25-27-17(5)29-32(25)16(3)4/h12-16,18H,6-11H2,1-5H3.
What are the key properties of 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 484.65 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-10-(1-propan-2-ylpiperidin-4-yl)sulfanyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 66558421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).