methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid

C29H27Cl2F3N8O6 — CID 53358945

IUPACmethyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc2c(c1)OCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26Cl2N8O4.C2HF3O2/c1-40-27(39)31-18-8-9-19-22(14-18)41-12-4-2-3-5-20(26-33-24(19)25(29)34-26)32-23(38)11-6-16-13-17(28)7-10-21(16)37-15-30-35-36-37;3-2(4,5)1(6)7/h6-11,13-15,20H,2-5,12H2,1H3,(H,31,39)(H,32,38)(H,33,34);(H,6,7)/b11-6+;/t20-;/m0./s1
InChIKeyIMJVNKXIFHXVBJ-IRLITEEXSA-N
MW711.49 g/mol
LogP5.99
Rot. Bonds5

About methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 53358945) has the molecular formula C29H27Cl2F3N8O6 and a molecular weight of 711.49 g/mol. Its IUPAC name is methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID53358945
Molecular FormulaC29H27Cl2F3N8O6
Molecular Weight711.49 g/mol
Exact Mass710.14
IUPAC Namemethyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc2c(c1)OCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26Cl2N8O4.C2HF3O2/c1-40-27(39)31-18-8-9-19-22(14-18)41-12-4-2-3-5-20(26-33-24(19)25(29)34-26)32-23(38)11-6-16-13-17(28)7-10-21(16)37-15-30-35-36-37;3-2(4,5)1(6)7/h6-11,13-15,20H,2-5,12H2,1H3,(H,31,39)(H,32,38)(H,33,34);(H,6,7)/b11-6+;/t20-;/m0./s1
InChIKeyIMJVNKXIFHXVBJ-IRLITEEXSA-N
XLogP5.99
TPSA186.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.49
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CID 53358827
CID 53358827
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CID 66744978
CID 66744978
CID 66744945
CID 66744945
CID 162684089
CID 162684089
CID 162684737
CID 162684737
CID 169082545
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CID 53358691
CID 53358691
CID 118105863
CID 118105863
CID 118105867
CID 118105867
CID 118106641
CID 118106641

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid (CID 53358945) is methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc2c(c1)OCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is IMJVNKXIFHXVBJ-IRLITEEXSA-N. The full InChI is InChI=1S/C27H26Cl2N8O4.C2HF3O2/c1-40-27(39)31-18-8-9-19-22(14-18)41-12-4-2-3-5-20(26-33-24(19)25(29)34-26)32-23(38)11-6-16-13-17(28)7-10-21(16)37-15-30-35-36-37;3-2(4,5)1(6)7/h6-11,13-15,20H,2-5,12H2,1H3,(H,31,39)(H,32,38)(H,33,34);(H,6,7)/b11-6+;/t20-;/m0./s1.
What are the key properties of methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 711.49 g/mol, XLogP of 5.99, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53358945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).