(8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one

C20H16BrFN4O2 — CID 158716370

IUPAC(8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nccn2C/C=C/CCOc2cc(F)c(Br)cc21
InChIInChI=1S/C20H16BrFN4O2/c21-14-11-13-17(12-15(14)22)28-10-3-1-2-8-26-9-7-23-19(26)16-5-4-6-18(24-16)25-20(13)27/h1-2,4-7,9,11-12H,3,8,10H2,(H,24,25,27)/b2-1+
InChIKeyYBKKRZPJBGYRKS-OWOJBTEDSA-N
MW443.28 g/mol
LogP4.44
Rot. Bonds

About (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one

(8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one (PubChem CID 158716370) has the molecular formula C20H16BrFN4O2 and a molecular weight of 443.28 g/mol. Its IUPAC name is (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one.

Molecular Properties

Compound Name(8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
PubChem CID158716370
Molecular FormulaC20H16BrFN4O2
Molecular Weight443.28 g/mol
Exact Mass442.04
IUPAC Name(8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nccn2C/C=C/CCOc2cc(F)c(Br)cc21
InChIInChI=1S/C20H16BrFN4O2/c21-14-11-13-17(12-15(14)22)28-10-3-1-2-8-26-9-7-23-19(26)16-5-4-6-18(24-16)25-20(13)27/h1-2,4-7,9,11-12H,3,8,10H2,(H,24,25,27)/b2-1+
InChIKeyYBKKRZPJBGYRKS-OWOJBTEDSA-N
XLogP4.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one with MolForge

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Related Compounds

(7S)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 140430627
2-ethoxy-N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)benzamide
CID 7080312
5-bromo-2-([(3,4-difluorophenyl)methyl]oxy)-N-3-pyridinylbenzamide
CID 67107224
5-Bromo-2-{[(4-fluorophenyl)methyl]oxy}-N-3-pyridinylbenzamide
CID 67107237
5-Bromo-2-{[(3-fluorophenyl)methyl]oxy}-N-3-pyridinyl benzamide
CID 67107360
5-Bromo-2-{[(2-fluorophenyl)methyl]oxy}-N-3-pyridinylbenzamide
CID 68108534
15-Bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458561
15-Fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458674
(10S)-10-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142411816
(9R)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142411860
(8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
CID 142411943
(7S)-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411956

Frequently Asked Questions

What is the IUPAC name of (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The IUPAC name of (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one (CID 158716370) is (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one.
What is the SMILES notation for (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The canonical SMILES for (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one is O=C1Nc2cccc(n2)-c2nccn2C/C=C/CCOc2cc(F)c(Br)cc21.
What is the InChIKey of (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The InChIKey is YBKKRZPJBGYRKS-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H16BrFN4O2/c21-14-11-13-17(12-15(14)22)28-10-3-1-2-8-26-9-7-23-19(26)16-5-4-6-18(24-16)25-20(13)27/h1-2,4-7,9,11-12H,3,8,10H2,(H,24,25,27)/b2-1+.
What are the key properties of (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
(8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one has a molecular weight of 443.28 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-16-bromo-15-fluoro-12-oxa-3,6,20,25-tetrazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one is sourced from PubChem (CID 158716370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).