tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C19H23N7O2 — CID 169344861

IUPACtert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NC=C(C#N)c3nn[nH]n3)cc2CC1
InChIInChI=1S/C19H23N7O2/c1-19(2,3)28-18(27)26-8-6-13-4-5-16(10-14(13)7-9-26)21-12-15(11-20)17-22-24-25-23-17/h4-5,10,12,21H,6-9H2,1-3H3,(H,22,23,24,25)
InChIKeyUKVJQNULRQRCDW-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 169344861) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID169344861
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Nametert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NC=C(C#N)c3nn[nH]n3)cc2CC1
InChIInChI=1S/C19H23N7O2/c1-19(2,3)28-18(27)26-8-6-13-4-5-16(10-14(13)7-9-26)21-12-15(11-20)17-22-24-25-23-17/h4-5,10,12,21H,6-9H2,1-3H3,(H,22,23,24,25)
InChIKeyUKVJQNULRQRCDW-UHFFFAOYSA-N
XLogP2.51
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoroanilino]piperidine-1-carboxylate
CID 169345697
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate
CID 169346749
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638
tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169345004
tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate
CID 169343055
3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345627
3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346961
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 169342694
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 169344861) is tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(NC=C(C#N)c3nn[nH]n3)cc2CC1.
What is the InChIKey of tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is UKVJQNULRQRCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-19(2,3)28-18(27)26-8-6-13-4-5-16(10-14(13)7-9-26)21-12-15(11-20)17-22-24-25-23-17/h4-5,10,12,21H,6-9H2,1-3H3,(H,22,23,24,25).
What are the key properties of tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 169344861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).