methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate

C29H24Cl2F4N4O4 — CID 149323450

IUPACmethyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1c(C(F)(F)F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C29H24Cl2F4N4O4/c1-43-24(42)14-15-7-8-17-21(13-15)37-22(40)6-4-2-3-5-20(28-38-26(17)27(31)39-28)36-23(41)12-9-16-18(29(33,34)35)10-11-19(30)25(16)32/h2-3,7-13,20H,4-6,14H2,1H3,(H,36,41)(H,37,40)(H,38,39)/b3-2+,12-9+/t20-/m0/s1
InChIKeyYAXLKXSPHYDWDF-RARDKEFXSA-N
MW639.43 g/mol
LogP6.81
Rot. Bonds5

About methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate

methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate (PubChem CID 149323450) has the molecular formula C29H24Cl2F4N4O4 and a molecular weight of 639.43 g/mol. Its IUPAC name is methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate
PubChem CID149323450
Molecular FormulaC29H24Cl2F4N4O4
Molecular Weight639.43 g/mol
Exact Mass638.11
IUPAC Namemethyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1c(C(F)(F)F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C29H24Cl2F4N4O4/c1-43-24(42)14-15-7-8-17-21(13-15)37-22(40)6-4-2-3-5-20(28-38-26(17)27(31)39-28)36-23(41)12-9-16-18(29(33,34)35)10-11-19(30)25(16)32/h2-3,7-13,20H,4-6,14H2,1H3,(H,36,41)(H,37,40)(H,38,39)/b3-2+,12-9+/t20-/m0/s1
InChIKeyYAXLKXSPHYDWDF-RARDKEFXSA-N
XLogP6.81
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.43
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate
CID 159250212
(E)-N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 123253082
(15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid
CID 123956625
methyl N-(15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl)carbamate
CID 66743658
N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 156631720
N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide
CID 134189807
ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 66745004
2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 155028999
methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 71260314
methyl 2-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate
CID 153109109
methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate
CID 157084464
(E)-N-[(15S)-18-chloro-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 66744819

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate?
The IUPAC name of methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate (CID 149323450) is methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate?
The canonical SMILES for methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1c(C(F)(F)F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate?
The InChIKey is YAXLKXSPHYDWDF-RARDKEFXSA-N. The full InChI is InChI=1S/C29H24Cl2F4N4O4/c1-43-24(42)14-15-7-8-17-21(13-15)37-22(40)6-4-2-3-5-20(28-38-26(17)27(31)39-28)36-23(41)12-9-16-18(29(33,34)35)10-11-19(30)25(16)32/h2-3,7-13,20H,4-6,14H2,1H3,(H,36,41)(H,37,40)(H,38,39)/b3-2+,12-9+/t20-/m0/s1.
What are the key properties of methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate?
methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate has a molecular weight of 639.43 g/mol, XLogP of 6.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate is sourced from PubChem (CID 149323450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).