methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C28H28ClF2N9O3 — CID 154700359

IUPACmethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C28H28ClF2N9O3/c1-43-28(42)34-18-8-9-19-22(13-18)35-20(26(30)31)4-2-3-5-21(27-32-14-23(19)37-27)36-25(41)11-6-16-12-17(29)7-10-24(16)40-15-33-38-39-40/h6-15,20-21,26,35H,2-5H2,1H3,(H,32,37)(H,34,42)(H,36,41)/b11-6+/t20-,21+/m1/s1
InChIKeyWLDKJYDPGYMYML-NEKKKOKASA-N
MW612.04 g/mol
LogP5.37
Rot. Bonds6

About methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 154700359) has the molecular formula C28H28ClF2N9O3 and a molecular weight of 612.04 g/mol. Its IUPAC name is methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID154700359
Molecular FormulaC28H28ClF2N9O3
Molecular Weight612.04 g/mol
Exact Mass611.20
IUPAC Namemethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C28H28ClF2N9O3/c1-43-28(42)34-18-8-9-19-22(13-18)35-20(26(30)31)4-2-3-5-21(27-32-14-23(19)37-27)36-25(41)11-6-16-12-17(29)7-10-24(16)40-15-33-38-39-40/h6-15,20-21,26,35H,2-5H2,1H3,(H,32,37)(H,34,42)(H,36,41)/b11-6+/t20-,21+/m1/s1
InChIKeyWLDKJYDPGYMYML-NEKKKOKASA-N
XLogP5.37
TPSA151.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.04
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-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-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 154700359) is methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is WLDKJYDPGYMYML-NEKKKOKASA-N. The full InChI is InChI=1S/C28H28ClF2N9O3/c1-43-28(42)34-18-8-9-19-22(13-18)35-20(26(30)31)4-2-3-5-21(27-32-14-23(19)37-27)36-25(41)11-6-16-12-17(29)7-10-24(16)40-15-33-38-39-40/h6-15,20-21,26,35H,2-5H2,1H3,(H,32,37)(H,34,42)(H,36,41)/b11-6+/t20-,21+/m1/s1.
What are the key properties of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 612.04 g/mol, XLogP of 5.37, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(difluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 154700359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).