tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate

C15H19N3O3 — CID 59277584

IUPACtert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CNC(=O)CN2
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-13(20)5-4-10-6-11-8-16-12(19)9-18-14(11)17-7-10/h4-7H,8-9H2,1-3H3,(H,16,19)(H,17,18)/b5-4+
InChIKeyCJHBBLKDERIBNY-SNAWJCMRSA-N
MW289.33 g/mol
LogP1.48
Rot. Bonds2

About tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate

tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate (PubChem CID 59277584) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
PubChem CID59277584
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Nametert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CNC(=O)CN2
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-13(20)5-4-10-6-11-8-16-12(19)9-18-14(11)17-7-10/h4-7H,8-9H2,1-3H3,(H,16,19)(H,17,18)/b5-4+
InChIKeyCJHBBLKDERIBNY-SNAWJCMRSA-N
XLogP1.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697
tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 74064057
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
CID 160986543
(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
CID 159439532
tert-butyl 3-(8-oxo-3,5,9,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),4,6,11,13-pentaen-13-yl)prop-2-enoate
CID 123873958
tert-butyl (E)-3-[(3R)-3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enoate
CID 146609936
tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane
CID 144568182
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate
CID 123418651
(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 146571804
tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate
CID 59456950
tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 118265013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate (CID 59277584) is tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CNC(=O)CN2.
What is the InChIKey of tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate?
The InChIKey is CJHBBLKDERIBNY-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)21-13(20)5-4-10-6-11-8-16-12(19)9-18-14(11)17-7-10/h4-7H,8-9H2,1-3H3,(H,16,19)(H,17,18)/b5-4+.
What are the key properties of tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate?
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate is sourced from PubChem (CID 59277584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).