N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide

C27H25FN6O2 — CID 139581234

IUPACN-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](C2CC2)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C27H25FN6O2/c1-15-9-20(28)19(10-23(15)33-11-22(29-13-33)16-5-6-16)27(35)31-21-4-2-3-18-25(21)36-12-24(17-7-8-17)34-14-30-32-26(18)34/h2-4,9-11,13-14,16-17,24H,5-8,12H2,1H3,(H,31,35)/t24-/m0/s1
InChIKeyRSKWREFNJBSZMY-DEOSSOPVSA-N
MW484.54 g/mol
LogP5.05
Rot. Bonds5

About N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide

N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide (PubChem CID 139581234) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
PubChem CID139581234
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC NameN-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](C2CC2)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C27H25FN6O2/c1-15-9-20(28)19(10-23(15)33-11-22(29-13-33)16-5-6-16)27(35)31-21-4-2-3-18-25(21)36-12-24(17-7-8-17)34-14-30-32-26(18)34/h2-4,9-11,13-14,16-17,24H,5-8,12H2,1H3,(H,31,35)/t24-/m0/s1
InChIKeyRSKWREFNJBSZMY-DEOSSOPVSA-N
XLogP5.05
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide with MolForge

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Related Compounds

US10919911, Example 40
CID 139581181
US10919911, Example 10
CID 139581348
2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-N-methyl-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-9-carboxamide
CID 58204658
US10919911, Example 32
CID 139581153
US10919911, Example 1
CID 139581177
US10919911, Example 2
CID 139581182
US10919911, Example 16
CID 139581198
US10919911, Example 9
CID 139581200
US10919911, Example 34
CID 139581238
US10919911, Example 45
CID 139581242
US10919911, Example 41
CID 139581283
US10919911, Example 35
CID 139581301

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?
The IUPAC name of N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide (CID 139581234) is N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](C2CC2)n2cnnc2-3)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?
The InChIKey is RSKWREFNJBSZMY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-15-9-20(28)19(10-23(15)33-11-22(29-13-33)16-5-6-16)27(35)31-21-4-2-3-18-25(21)36-12-24(17-7-8-17)34-14-30-32-26(18)34/h2-4,9-11,13-14,16-17,24H,5-8,12H2,1H3,(H,31,35)/t24-/m0/s1.
What are the key properties of N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?
N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide has a molecular weight of 484.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 139581234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).