tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride

C36H49BrClN7O5 — CID 159864847

IUPACtert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNc2ncc(Br)cc2C1.CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)cccc1OC.Cl
InChIInChI=1S/C23H30N4O3.C13H18BrN3O2.ClH/c1-4-12-30-22-18(6-5-7-20(22)29-3)16-27(2)21(28)9-8-17-13-19-15-24-10-11-25-23(19)26-14-17;1-13(2,3)19-12(18)17-5-4-15-11-9(8-17)6-10(14)7-16-11;/h5-9,13-14,24H,4,10-12,15-16H2,1-3H3,(H,25,26);6-7H,4-5,8H2,1-3H3,(H,15,16);1H/b9-8+;;
InChIKeyQSFZHXKQZMIDJF-YEUQMBKVSA-N
MW775.19 g/mol
LogP6.49
Rot. Bonds8

About tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride

tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride (PubChem CID 159864847) has the molecular formula C36H49BrClN7O5 and a molecular weight of 775.19 g/mol. Its IUPAC name is tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
PubChem CID159864847
Molecular FormulaC36H49BrClN7O5
Molecular Weight775.19 g/mol
Exact Mass773.27
IUPAC Nametert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNc2ncc(Br)cc2C1.CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)cccc1OC.Cl
InChIInChI=1S/C23H30N4O3.C13H18BrN3O2.ClH/c1-4-12-30-22-18(6-5-7-20(22)29-3)16-27(2)21(28)9-8-17-13-19-15-24-10-11-25-23(19)26-14-17;1-13(2,3)19-12(18)17-5-4-15-11-9(8-17)6-10(14)7-16-11;/h5-9,13-14,24H,4,10-12,15-16H2,1-3H3,(H,25,26);6-7H,4-5,8H2,1-3H3,(H,15,16);1H/b9-8+;;
InChIKeyQSFZHXKQZMIDJF-YEUQMBKVSA-N
XLogP6.49
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.19
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride with MolForge

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Related Compounds

(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
CID 23658249
N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 74081650
8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde
CID 159545929
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 66967531
(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474956
N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66967590
(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 10413259
7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid
CID 86641868
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
CID 66967299
(E)-N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10343560
(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide
CID 10026108
(E)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10478769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?
The IUPAC name of tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride (CID 159864847) is tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride is CC(C)(C)OC(=O)N1CCNc2ncc(Br)cc2C1.CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)cccc1OC.Cl.
What is the InChIKey of tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?
The InChIKey is QSFZHXKQZMIDJF-YEUQMBKVSA-N. The full InChI is InChI=1S/C23H30N4O3.C13H18BrN3O2.ClH/c1-4-12-30-22-18(6-5-7-20(22)29-3)16-27(2)21(28)9-8-17-13-19-15-24-10-11-25-23(19)26-14-17;1-13(2,3)19-12(18)17-5-4-15-11-9(8-17)6-10(14)7-16-11;/h5-9,13-14,24H,4,10-12,15-16H2,1-3H3,(H,25,26);6-7H,4-5,8H2,1-3H3,(H,15,16);1H/b9-8+;;.
What are the key properties of tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?
tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride has a molecular weight of 775.19 g/mol, XLogP of 6.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 159864847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).