methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate

C31H27Cl2F3N6O4 — CID 137317649

IUPACmethyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate
SMILESC/N=C1/N/C(Cl)=C/c2ccc(NC(=O)OC)cc2NC(=O)CCc2nc(ccc2F)CC1NC(=O)/C=C/c1c(F)ccc(Cl)c1F
InChIInChI=1S/C31H27Cl2F3N6O4/c1-37-30-25(41-27(43)11-6-19-21(34)9-7-20(32)29(19)36)15-17-5-8-22(35)23(38-17)10-12-28(44)40-24-14-18(39-31(45)46-2)4-3-16(24)13-26(33)42-30/h3-9,11,13-14,25H,10,12,15H2,1-2H3,(H,37,42)(H,39,45)(H,40,44)(H,41,43)/b11-6+,26-13+
InChIKeyVLDBFEONBMDWKL-ZJTSLRHYSA-N
MW675.50 g/mol
LogP5.81
Rot. Bonds4

About methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate

methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate (PubChem CID 137317649) has the molecular formula C31H27Cl2F3N6O4 and a molecular weight of 675.50 g/mol. Its IUPAC name is methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate
PubChem CID137317649
Molecular FormulaC31H27Cl2F3N6O4
Molecular Weight675.50 g/mol
Exact Mass674.14
IUPAC Namemethyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate
SMILESC/N=C1/N/C(Cl)=C/c2ccc(NC(=O)OC)cc2NC(=O)CCc2nc(ccc2F)CC1NC(=O)/C=C/c1c(F)ccc(Cl)c1F
InChIInChI=1S/C31H27Cl2F3N6O4/c1-37-30-25(41-27(43)11-6-19-21(34)9-7-20(32)29(19)36)15-17-5-8-22(35)23(38-17)10-12-28(44)40-24-14-18(39-31(45)46-2)4-3-16(24)13-26(33)42-30/h3-9,11,13-14,25H,10,12,15H2,1-2H3,(H,37,42)(H,39,45)(H,40,44)(H,41,43)/b11-6+,26-13+
InChIKeyVLDBFEONBMDWKL-ZJTSLRHYSA-N
XLogP5.81
TPSA133.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.50
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate with MolForge

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Related Compounds

methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate
CID 134471953
methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
CID 134471758
methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123404719
methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
CID 155028830
methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66938725
methyl N-[4-[5-chloro-2-[1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66938724
methyl N-[15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 87133082
methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 137107024
methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 77183896
methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 66745146
methyl N-[14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-thia-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 155029170
methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
CID 139268732

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate?
The IUPAC name of methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate (CID 137317649) is methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate.
What is the SMILES notation for methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate?
The canonical SMILES for methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate is C/N=C1/N/C(Cl)=C/c2ccc(NC(=O)OC)cc2NC(=O)CCc2nc(ccc2F)CC1NC(=O)/C=C/c1c(F)ccc(Cl)c1F.
What is the InChIKey of methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate?
The InChIKey is VLDBFEONBMDWKL-ZJTSLRHYSA-N. The full InChI is InChI=1S/C31H27Cl2F3N6O4/c1-37-30-25(41-27(43)11-6-19-21(34)9-7-20(32)29(19)36)15-17-5-8-22(35)23(38-17)10-12-28(44)40-24-14-18(39-31(45)46-2)4-3-16(24)13-26(33)42-30/h3-9,11,13-14,25H,10,12,15H2,1-2H3,(H,37,42)(H,39,45)(H,40,44)(H,41,43)/b11-6+,26-13+.
What are the key properties of methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate?
methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate has a molecular weight of 675.50 g/mol, XLogP of 5.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12Z)-13-chloro-16-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-21-fluoro-15-methylimino-4-oxo-5,14,22-triazatricyclo[16.3.1.06,11]docosa-1(21),6(11),7,9,12,18(22),19-heptaen-8-yl]carbamate is sourced from PubChem (CID 137317649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).