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

C25H31N5O4 — CID 121339178

IUPACtert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carboxylate
SMILESCn1nc(C(C)(C)NC(=O)c2cncc3c2OCCN(C(=O)OC(C)(C)C)C3)c2ccccc21
InChIInChI=1S/C25H31N5O4/c1-24(2,3)34-23(32)30-11-12-33-20-16(15-30)13-26-14-18(20)22(31)27-25(4,5)21-17-9-7-8-10-19(17)29(6)28-21/h7-10,13-14H,11-12,15H2,1-6H3,(H,27,31)
InChIKeyVULCVCAJKLMPNZ-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[3,4-f][1,4]oxazepine-4-carboxylate

tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carboxylate (PubChem CID 121339178) 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[3,4-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[3,4-f][1,4]oxazepine-4-carboxylate
PubChem CID121339178
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[3,4-f][1,4]oxazepine-4-carboxylate
SMILESCn1nc(C(C)(C)NC(=O)c2cncc3c2OCCN(C(=O)OC(C)(C)C)C3)c2ccccc21
InChIInChI=1S/C25H31N5O4/c1-24(2,3)34-23(32)30-11-12-33-20-16(15-30)13-26-14-18(20)22(31)27-25(4,5)21-17-9-7-8-10-19(17)29(6)28-21/h7-10,13-14H,11-12,15H2,1-6H3,(H,27,31)
InChIKeyVULCVCAJKLMPNZ-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[3,4-f][1,4]oxazepine-4-carboxylate with MolForge

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Related Compounds

3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl(1H-indazol-3-yl)methanone
CID 171553643
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-(5-fluoro-1H-indazol-3-yl)methanone
CID 171553690
US10183940, Example 42
CID 121339145
US10183940, Example 41
CID 121339157
US10183940, Example 19
CID 121339259
US10183940, Example 20
CID 121339261
US10183940, Example 21
CID 121339504
N-(2-(2-methyl-1H-indol-1-yl)ethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789498
methyl (S)-3-(3-indolyl)-2-(4-oxa-1,7a-diaza-6,7-dihydro-5H-inden-3-ylcarbonylamino)propionate
CID 97106815
methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamido)-3-(1H-indol-3-yl)propanoate
CID 71789518
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
tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate
CID 121339176

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[3,4-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[3,4-f][1,4]oxazepine-4-carboxylate (CID 121339178) is tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[3,4-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[3,4-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[3,4-f][1,4]oxazepine-4-carboxylate is Cn1nc(C(C)(C)NC(=O)c2cncc3c2OCCN(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[3,4-f][1,4]oxazepine-4-carboxylate?
The InChIKey is VULCVCAJKLMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-24(2,3)34-23(32)30-11-12-33-20-16(15-30)13-26-14-18(20)22(31)27-25(4,5)21-17-9-7-8-10-19(17)29(6)28-21/h7-10,13-14H,11-12,15H2,1-6H3,(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[3,4-f][1,4]oxazepine-4-carboxylate?
tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[3,4-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[3,4-f][1,4]oxazepine-4-carboxylate is sourced from PubChem (CID 121339178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).