(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene

C19H17Br2N — CID 122197507

IUPAC(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene
SMILESBrc1ccc2c(c1)[C@H]1c3cc(Br)ccc3[C@H](C2)N2CCC[C@@H]12
InChIInChI=1S/C19H17Br2N/c20-12-4-3-11-8-18-14-6-5-13(21)10-16(14)19(15(11)9-12)17-2-1-7-22(17)18/h3-6,9-10,17-19H,1-2,7-8H2/t17-,18-,19-/m0/s1
InChIKeyUFLBFHHANSUTOM-FHWLQOOXSA-N
MW419.16 g/mol
LogP5.42
Rot. Bonds

About (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene

(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene (PubChem CID 122197507) has the molecular formula C19H17Br2N and a molecular weight of 419.16 g/mol. Its IUPAC name is (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene
PubChem CID122197507
Molecular FormulaC19H17Br2N
Molecular Weight419.16 g/mol
Exact Mass416.97
IUPAC Name(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene
SMILESBrc1ccc2c(c1)[C@H]1c3cc(Br)ccc3[C@H](C2)N2CCC[C@@H]12
InChIInChI=1S/C19H17Br2N/c20-12-4-3-11-8-18-14-6-5-13(21)10-16(14)19(15(11)9-12)17-2-1-7-22(17)18/h3-6,9-10,17-19H,1-2,7-8H2/t17-,18-,19-/m0/s1
InChIKeyUFLBFHHANSUTOM-FHWLQOOXSA-N
XLogP5.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.16
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene with MolForge

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Related Compounds

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CID 9904403
3-Bromo-5-methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine
CID 13194161
13-Bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 13194167
(6R,10bR)-6-(2-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903151
(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197496
(1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene
CID 122197497
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258
(1S,9S,16R)-4,13-dibromo-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197495
(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
CID 146271510
2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
CID 156654019
(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile
CID 134944027
6-Bromo-4-phenyl-1,3,3a,4-tetrahydrospiro-[benzo[f]isoindole-2,1'-piperidin]-2-ium bromide
CID 138373991

Frequently Asked Questions

What is the IUPAC name of (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene (CID 122197507) is (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene is Brc1ccc2c(c1)[C@H]1c3cc(Br)ccc3[C@H](C2)N2CCC[C@@H]12.
What is the InChIKey of (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is UFLBFHHANSUTOM-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H17Br2N/c20-12-4-3-11-8-18-14-6-5-13(21)10-16(14)19(15(11)9-12)17-2-1-7-22(17)18/h3-6,9-10,17-19H,1-2,7-8H2/t17-,18-,19-/m0/s1.
What are the key properties of (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene?
(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 419.16 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 122197507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).