(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide

C28H34ClFN8O2 — CID 129199603

IUPAC(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide
SMILESCNc1ccc2c(c1)NC(=O)C(C(C)C)CCCC(NC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F)c1ncc-2[nH]1
InChIInChI=1S/C28H34ClFN8O2/c1-15(2)17-6-4-8-21(36-28(40)20(31)14-38(32)24-9-5-7-19(29)25(24)30)26-34-13-23(35-26)18-11-10-16(33-3)12-22(18)37-27(17)39/h5,7,9-15,17,21,33H,4,6,8,31-32H2,1-3H3,(H,34,35)(H,36,40)(H,37,39)/b20-14-
InChIKeyJWFDZAGPOWWKOD-ZHZULCJRSA-N
MW569.09 g/mol
LogP4.64
Rot. Bonds6

About (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide

(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide (PubChem CID 129199603) has the molecular formula C28H34ClFN8O2 and a molecular weight of 569.09 g/mol. Its IUPAC name is (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide
PubChem CID129199603
Molecular FormulaC28H34ClFN8O2
Molecular Weight569.09 g/mol
Exact Mass568.25
IUPAC Name(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide
SMILESCNc1ccc2c(c1)NC(=O)C(C(C)C)CCCC(NC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F)c1ncc-2[nH]1
InChIInChI=1S/C28H34ClFN8O2/c1-15(2)17-6-4-8-21(36-28(40)20(31)14-38(32)24-9-5-7-19(29)25(24)30)26-34-13-23(35-26)18-11-10-16(33-3)12-22(18)37-27(17)39/h5,7,9-15,17,21,33H,4,6,8,31-32H2,1-3H3,(H,34,35)(H,36,40)(H,37,39)/b20-14-
InChIKeyJWFDZAGPOWWKOD-ZHZULCJRSA-N
XLogP4.64
TPSA154.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.09
LogP ≤ 54.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide with MolForge

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Related Compounds

methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 129199860
methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
CID 148732301
1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide
CID 118600217
(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide
CID 129199729
methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71260464
methyl N-[(10R,14S)-10,14-diamino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 138526392
methyl N-[14-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 78055911
methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 139208073
methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123513516
methyl N-[(10R,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123736670
methyl N-[(10S,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71260429
methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71262969

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide (CID 129199603) is (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide is CNc1ccc2c(c1)NC(=O)C(C(C)C)CCCC(NC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F)c1ncc-2[nH]1.
What is the InChIKey of (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide?
The InChIKey is JWFDZAGPOWWKOD-ZHZULCJRSA-N. The full InChI is InChI=1S/C28H34ClFN8O2/c1-15(2)17-6-4-8-21(36-28(40)20(31)14-38(32)24-9-5-7-19(29)25(24)30)26-34-13-23(35-26)18-11-10-16(33-3)12-22(18)37-27(17)39/h5,7,9-15,17,21,33H,4,6,8,31-32H2,1-3H3,(H,34,35)(H,36,40)(H,37,39)/b20-14-.
What are the key properties of (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide?
(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide has a molecular weight of 569.09 g/mol, XLogP of 4.64, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-[5-(methylamino)-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]prop-2-enamide is sourced from PubChem (CID 129199603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).