methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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

C31H25Cl2FN10O4 — CID 77445434

IUPACmethyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C31H25Cl2FN10O4/c1-48-31(47)37-19-4-6-20-23(13-19)38-27(46)11-8-22-21(34)7-5-18(36-22)14-24(30-40-28(20)29(33)41-30)39-26(45)10-2-16-12-17(32)3-9-25(16)44-15-35-42-43-44/h2-7,9-10,12-13,15,24H,8,11,14H2,1H3,(H,37,47)(H,38,46)(H,39,45)(H,40,41)
InChIKeyUYJOSWXSXFTKGE-UHFFFAOYSA-N
MW691.51 g/mol
LogP5.07
Rot. Bonds5

About methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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

methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 (PubChem CID 77445434) has the molecular formula C31H25Cl2FN10O4 and a molecular weight of 691.51 g/mol. Its IUPAC name is methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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.

Molecular Properties

Compound Namemethyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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
PubChem CID77445434
Molecular FormulaC31H25Cl2FN10O4
Molecular Weight691.51 g/mol
Exact Mass690.14
IUPAC Namemethyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C31H25Cl2FN10O4/c1-48-31(47)37-19-4-6-20-23(13-19)38-27(46)11-8-22-21(34)7-5-18(36-22)14-24(30-40-28(20)29(33)41-30)39-26(45)10-2-16-12-17(32)3-9-25(16)44-15-35-42-43-44/h2-7,9-10,12-13,15,24H,8,11,14H2,1H3,(H,37,47)(H,38,46)(H,39,45)(H,40,41)
InChIKeyUYJOSWXSXFTKGE-UHFFFAOYSA-N
XLogP5.07
TPSA181.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.51
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 with MolForge

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Related Compounds

Methyl [(7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 53341037
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-(Morpholin-4-Yl)-3-Oxopropyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976227
Methyl [(4s,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,5,6,7,8,10-Octahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 66743646
7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate
CID 66744646
methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
CID 68097483
ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
CID 68253213
Methyl [(11s)-11-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-6-Fluoro-2-Oxo-1,3,4,10,11,13-Hexahydro-2h-5,9:15,12-Di(Azeno)-1,13-Benzodiazacycloheptadecin-18-Yl]carbamate
CID 91666660
Methyl [(3r,7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-Ethyl-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 137348814
Methyl [(4r,5e,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,7,8,10-Hexahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 137348815
Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 24765713
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976401
Onadeca-1(18),2,4,6,16(19)-pentaen-5-YL)carbamate
CID 66744599

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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?
The IUPAC name of methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 77445434) is methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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.
What is the SMILES notation for methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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?
The canonical SMILES for methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 is COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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?
The InChIKey is UYJOSWXSXFTKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2FN10O4/c1-48-31(47)37-19-4-6-20-23(13-19)38-27(46)11-8-22-21(34)7-5-18(36-22)14-24(30-40-28(20)29(33)41-30)39-26(45)10-2-16-12-17(32)3-9-25(16)44-15-35-42-43-44/h2-7,9-10,12-13,15,24H,8,11,14H2,1H3,(H,37,47)(H,38,46)(H,39,45)(H,40,41).
What are the key properties of methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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?
methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 has a molecular weight of 691.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 is sourced from PubChem (CID 77445434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).