(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

C21H21Br2N — CID 122197495

IUPAC(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
SMILESC[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1CC1CC1
InChIInChI=1S/C21H21Br2N/c1-12-21-18-9-15(22)5-4-14(18)8-20(24(12)11-13-2-3-13)17-7-6-16(23)10-19(17)21/h4-7,9-10,12-13,20-21H,2-3,8,11H2,1H3/t12-,20+,21+/m1/s1
InChIKeyYQAHMJCKKJBDCR-NSZCRDCNSA-N
MW447.21 g/mol
LogP6.05
Rot. Bonds2

About (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

(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 (PubChem CID 122197495) has the molecular formula C21H21Br2N and a molecular weight of 447.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122197495
Molecular FormulaC21H21Br2N
Molecular Weight447.21 g/mol
Exact Mass445.00
IUPAC Name(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
SMILESC[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1CC1CC1
InChIInChI=1S/C21H21Br2N/c1-12-21-18-9-15(22)5-4-14(18)8-20(24(12)11-13-2-3-13)17-7-6-16(23)10-19(17)21/h4-7,9-10,12-13,20-21H,2-3,8,11H2,1H3/t12-,20+,21+/m1/s1
InChIKeyYQAHMJCKKJBDCR-NSZCRDCNSA-N
XLogP6.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.21
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Related Compounds

4-Bromo-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 9904403
17-Methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 10130892
16-Methyl-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 56680506
(1S,9R,16S)-17-methyl-16-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 51004758
(1S,9R,16S)-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 51009928
(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)-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
(1S,9S,16R)-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 122197510
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258
17-Propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 15650275
(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene
CID 44142225
(1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 71449105

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1CC1CC1.
What is the InChIKey of (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?
The InChIKey is YQAHMJCKKJBDCR-NSZCRDCNSA-N. The full InChI is InChI=1S/C21H21Br2N/c1-12-21-18-9-15(22)5-4-14(18)8-20(24(12)11-13-2-3-13)17-7-6-16(23)10-19(17)21/h4-7,9-10,12-13,20-21H,2-3,8,11H2,1H3/t12-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.21 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122197495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).