tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C26H31FN4O4 — CID 121339177

IUPACtert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCn1nc(C(C)(C)NC(=O)c2cccc3c2OCCN(C(=O)OC(C)(C)C)C3)c2ccc(F)cc21
InChIInChI=1S/C26H31FN4O4/c1-25(2,3)35-24(33)31-12-13-34-21-16(15-31)8-7-9-19(21)23(32)28-26(4,5)22-18-11-10-17(27)14-20(18)30(6)29-22/h7-11,14H,12-13,15H2,1-6H3,(H,28,32)
InChIKeyFTMYUBDQHFJOBP-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 121339177) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID121339177
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Nametert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCn1nc(C(C)(C)NC(=O)c2cccc3c2OCCN(C(=O)OC(C)(C)C)C3)c2ccc(F)cc21
InChIInChI=1S/C26H31FN4O4/c1-25(2,3)35-24(33)31-12-13-34-21-16(15-31)8-7-9-19(21)23(32)28-26(4,5)22-18-11-10-17(27)14-20(18)30(6)29-22/h7-11,14H,12-13,15H2,1-6H3,(H,28,32)
InChIKeyFTMYUBDQHFJOBP-UHFFFAOYSA-N
XLogP4.51
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578326
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578493
tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578732
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578129
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123301214
tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
CID 142381656
tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 171833487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 121339177) is tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is Cn1nc(C(C)(C)NC(=O)c2cccc3c2OCCN(C(=O)OC(C)(C)C)C3)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is FTMYUBDQHFJOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-25(2,3)35-24(33)31-12-13-34-21-16(15-31)8-7-9-19(21)23(32)28-26(4,5)22-18-11-10-17(27)14-20(18)30(6)29-22/h7-11,14H,12-13,15H2,1-6H3,(H,28,32).
What are the key properties of tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 121339177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).