tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate

C25H31N5O4 — CID 121339175

IUPACtert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate
SMILESCn1nc(C(C)(C)NC(=O)c2nccc3c2OCCN(C(=O)OC(C)(C)C)C3)c2ccccc21
InChIInChI=1S/C25H31N5O4/c1-24(2,3)34-23(32)30-13-14-33-20-16(15-30)11-12-26-19(20)22(31)27-25(4,5)21-17-9-7-8-10-18(17)29(6)28-21/h7-12H,13-15H2,1-6H3,(H,27,31)
InChIKeyHSLIIZNOUAEQNE-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate

tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate (PubChem CID 121339175) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate
PubChem CID121339175
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Nametert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate
SMILESCn1nc(C(C)(C)NC(=O)c2nccc3c2OCCN(C(=O)OC(C)(C)C)C3)c2ccccc21
InChIInChI=1S/C25H31N5O4/c1-24(2,3)34-23(32)30-13-14-33-20-16(15-30)11-12-26-19(20)22(31)27-25(4,5)21-17-9-7-8-10-18(17)29(6)28-21/h7-12H,13-15H2,1-6H3,(H,27,31)
InChIKeyHSLIIZNOUAEQNE-UHFFFAOYSA-N
XLogP3.76
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate with MolForge

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Related Compounds

(3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309069
2-tert-butyl-1'-(2-propan-2-yloxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 155664269
(3-methyl-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724940
1H-indazol-3-yl-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724975
2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 155664266
2-tert-butyl-1'-(2-methoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 155664273
tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
CID 50898240
US11072607, Example #2
CID 134607424
US10183940, Example 42
CID 121339145
US10183940, Example 41
CID 121339157
US10183940, Example 19
CID 121339259
US10183940, Example 20
CID 121339261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate (CID 121339175) is tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate is Cn1nc(C(C)(C)NC(=O)c2nccc3c2OCCN(C(=O)OC(C)(C)C)C3)c2ccccc21.
What is the InChIKey of tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate?
The InChIKey is HSLIIZNOUAEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-24(2,3)34-23(32)30-13-14-33-20-16(15-30)11-12-26-19(20)22(31)27-25(4,5)21-17-9-7-8-10-18(17)29(6)28-21/h7-12H,13-15H2,1-6H3,(H,27,31).
What are the key properties of tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate?
tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate is sourced from PubChem (CID 121339175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).