N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide

C19H16BrF3N2O2 — CID 87537412

IUPACN-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CCCN2c3c(Br)cccc3Oc3ccccc3[C@@H]12)C(F)(F)F
InChIInChI=1S/C19H16BrF3N2O2/c20-12-6-3-9-15-17(12)25-10-4-7-13(24-18(26)19(21,22)23)16(25)11-5-1-2-8-14(11)27-15/h1-3,5-6,8-9,13,16H,4,7,10H2,(H,24,26)/t13-,16-/m0/s1
InChIKeyQQFGXQQQYVRIRR-BBRMVZONSA-N
MW441.25 g/mol
LogP4.94
Rot. Bonds1

About N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide

N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 87537412) has the molecular formula C19H16BrF3N2O2 and a molecular weight of 441.25 g/mol. Its IUPAC name is N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
PubChem CID87537412
Molecular FormulaC19H16BrF3N2O2
Molecular Weight441.25 g/mol
Exact Mass440.03
IUPAC NameN-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CCCN2c3c(Br)cccc3Oc3ccccc3[C@@H]12)C(F)(F)F
InChIInChI=1S/C19H16BrF3N2O2/c20-12-6-3-9-15-17(12)25-10-4-7-13(24-18(26)19(21,22)23)16(25)11-5-1-2-8-14(11)27-15/h1-3,5-6,8-9,13,16H,4,7,10H2,(H,24,26)/t13-,16-/m0/s1
InChIKeyQQFGXQQQYVRIRR-BBRMVZONSA-N
XLogP4.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide
CID 87537741
N-[(6R,7S)-18-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537740
N-[(6R,7R)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 86599857
2,2,2-trifluoro-N-[(7R)-17-fluoro-18-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]acetamide
CID 143649656
N-[(6S,7S)-18-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537322
N-[(6S,7R)-19-cyano-17-fluoro-18-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 143649662
N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 86619616
[(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid
CID 90835882
N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537105
N-[(6S,7R)-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 24852429
chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68674076
pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68676105

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide (CID 87537412) is N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide is O=C(N[C@H]1CCCN2c3c(Br)cccc3Oc3ccccc3[C@@H]12)C(F)(F)F.
What is the InChIKey of N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is QQFGXQQQYVRIRR-BBRMVZONSA-N. The full InChI is InChI=1S/C19H16BrF3N2O2/c20-12-6-3-9-15-17(12)25-10-4-7-13(24-18(26)19(21,22)23)16(25)11-5-1-2-8-14(11)27-15/h1-3,5-6,8-9,13,16H,4,7,10H2,(H,24,26)/t13-,16-/m0/s1.
What are the key properties of N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide?
N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 441.25 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87537412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).