(7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide

C17H16BrFN4O2 — CID 71521430

IUPAC(7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide
SMILESO=C(NCCF)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
InChIInChI=1S/C17H16BrFN4O2/c18-10-3-1-4-11-13(10)17(25)22-8-2-5-12(22)15-14(21-9-23(11)15)16(24)20-7-6-19/h1,3-4,9,12H,2,5-8H2,(H,20,24)/t12-/m0/s1
InChIKeyHTFGHMAERGDGAU-LBPRGKRZSA-N
MW407.24 g/mol
LogP2.62
Rot. Bonds3

About (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide

(7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide (PubChem CID 71521430) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide.

Molecular Properties

Compound Name(7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide
PubChem CID71521430
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC Name(7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide
SMILESO=C(NCCF)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
InChIInChI=1S/C17H16BrFN4O2/c18-10-3-1-4-11-13(10)17(25)22-8-2-5-12(22)15-14(21-9-23(11)15)16(24)20-7-6-19/h1,3-4,9,12H,2,5-8H2,(H,20,24)/t12-/m0/s1
InChIKeyHTFGHMAERGDGAU-LBPRGKRZSA-N
XLogP2.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide with MolForge

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Related Compounds

(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
CID 54450709
(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
CID 70548145
(2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 54097741
13-chloro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylic acid
CID 21289943
14-bromo-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
CID 22914320
ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 177430555
(7S)-14-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
CID 21154065
ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 54457585
(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide
CID 86753953
(7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
CID 22876625
(7S)-14-chloro-15-fluoro-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
CID 21154063
tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
CID 160700294

Frequently Asked Questions

What is the IUPAC name of (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide?
The IUPAC name of (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide (CID 71521430) is (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide.
What is the SMILES notation for (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide?
The canonical SMILES for (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide is O=C(NCCF)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2.
What is the InChIKey of (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide?
The InChIKey is HTFGHMAERGDGAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c18-10-3-1-4-11-13(10)17(25)22-8-2-5-12(22)15-14(21-9-23(11)15)16(24)20-7-6-19/h1,3-4,9,12H,2,5-8H2,(H,20,24)/t12-/m0/s1.
What are the key properties of (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide?
(7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide has a molecular weight of 407.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide is sourced from PubChem (CID 71521430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).