tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C41H51ClN4O8 — CID 145096156

IUPACtert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCC(C)(C)OC=O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC)C(=O)N1CCC[C@H]1C(=O)N2.O=c1[nH]c2c3cc(Cl)ccc3oc2c2ccccc12
InChIInChI=1S/C21H33N3O4.C15H8ClNO2.C5H10O2/c1-3-28-20(27)21-14-15(21)10-7-5-4-6-8-11-16(22-2)19(26)24-13-9-12-17(24)18(25)23-21;16-8-5-6-12-11(7-8)13-14(19-12)9-3-1-2-4-10(9)15(18)17-13;1-5(2,3)7-4-6/h7,10,15-17,22H,3-6,8-9,11-14H2,1-2H3,(H,23,25);1-7H,(H,17,18);4H,1-3H3/b10-7-;;/t15-,16+,17+,21-;;/m1../s1
InChIKeyPLHNPXJYAOUAFI-KMPMWJPOSA-N
MW763.33 g/mol
LogP6.56
Rot. Bonds4

About tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 145096156) has the molecular formula C41H51ClN4O8 and a molecular weight of 763.33 g/mol. Its IUPAC name is tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID145096156
Molecular FormulaC41H51ClN4O8
Molecular Weight763.33 g/mol
Exact Mass762.34
IUPAC Nametert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCC(C)(C)OC=O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC)C(=O)N1CCC[C@H]1C(=O)N2.O=c1[nH]c2c3cc(Cl)ccc3oc2c2ccccc12
InChIInChI=1S/C21H33N3O4.C15H8ClNO2.C5H10O2/c1-3-28-20(27)21-14-15(21)10-7-5-4-6-8-11-16(22-2)19(26)24-13-9-12-17(24)18(25)23-21;16-8-5-6-12-11(7-8)13-14(19-12)9-3-1-2-4-10(9)15(18)17-13;1-5(2,3)7-4-6/h7,10,15-17,22H,3-6,8-9,11-14H2,1-2H3,(H,23,25);1-7H,(H,17,18);4H,1-3H3/b10-7-;;/t15-,16+,17+,21-;;/m1../s1
InChIKeyPLHNPXJYAOUAFI-KMPMWJPOSA-N
XLogP6.56
TPSA160.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 145096157
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
ethyl (1S,4S,6R,7Z,14R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 118012095
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70316392
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylphenyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59386568
ethyl (1S,4R,6R,7Z,14S,18R)-18-(3-chloroquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 25010469
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331
methyl (4R,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 143018615
tert-butyl N-[(1S,4R,6S,14S)-4-[(5-chloronaphthalen-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91111527
ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289410

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 145096156) is tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CC(C)(C)OC=O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC)C(=O)N1CCC[C@H]1C(=O)N2.O=c1[nH]c2c3cc(Cl)ccc3oc2c2ccccc12.
What is the InChIKey of tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is PLHNPXJYAOUAFI-KMPMWJPOSA-N. The full InChI is InChI=1S/C21H33N3O4.C15H8ClNO2.C5H10O2/c1-3-28-20(27)21-14-15(21)10-7-5-4-6-8-11-16(22-2)19(26)24-13-9-12-17(24)18(25)23-21;16-8-5-6-12-11(7-8)13-14(19-12)9-3-1-2-4-10(9)15(18)17-13;1-5(2,3)7-4-6/h7,10,15-17,22H,3-6,8-9,11-14H2,1-2H3,(H,23,25);1-7H,(H,17,18);4H,1-3H3/b10-7-;;/t15-,16+,17+,21-;;/m1../s1.
What are the key properties of tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 763.33 g/mol, XLogP of 6.56, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 145096156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).