21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene

C25H14BrN3 — CID 146722032

IUPAC21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene
SMILESBrc1ccc2c(c1)c1cccc3c4nc5ccccc5n4c4ccccc4n2c13
InChIInChI=1S/C25H14BrN3/c26-15-12-13-20-18(14-15)16-6-5-7-17-24(16)28(20)22-10-3-4-11-23(22)29-21-9-2-1-8-19(21)27-25(17)29/h1-14H
InChIKeyRFEGBJDSQFQPCM-UHFFFAOYSA-N
MW436.31 g/mol
LogP6.96
Rot. Bonds

About 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene

21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene (PubChem CID 146722032) has the molecular formula C25H14BrN3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene.

Molecular Properties

Compound Name21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene
PubChem CID146722032
Molecular FormulaC25H14BrN3
Molecular Weight436.31 g/mol
Exact Mass435.04
IUPAC Name21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene
SMILESBrc1ccc2c(c1)c1cccc3c4nc5ccccc5n4c4ccccc4n2c13
InChIInChI=1S/C25H14BrN3/c26-15-12-13-20-18(14-15)16-6-5-7-17-24(16)28(20)22-10-3-4-11-23(22)29-21-9-2-1-8-19(21)27-25(17)29/h1-14H
InChIKeyRFEGBJDSQFQPCM-UHFFFAOYSA-N
XLogP6.96
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene with MolForge

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Related Compounds

2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
CID 164734138
11-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 90432258
3-bromoquinazolino[3,2-f]phenanthridin-14-one
CID 164913573
4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
CID 122427027
4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene
CID 149498274
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 135379660
4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane
CID 145133212
18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene
CID 164734168
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532

Frequently Asked Questions

What is the IUPAC name of 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene?
The IUPAC name of 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene (CID 146722032) is 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene.
What is the SMILES notation for 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene?
The canonical SMILES for 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene is Brc1ccc2c(c1)c1cccc3c4nc5ccccc5n4c4ccccc4n2c13.
What is the InChIKey of 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene?
The InChIKey is RFEGBJDSQFQPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrN3/c26-15-12-13-20-18(14-15)16-6-5-7-17-24(16)28(20)22-10-3-4-11-23(22)29-21-9-2-1-8-19(21)27-25(17)29/h1-14H.
What are the key properties of 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene?
21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene has a molecular weight of 436.31 g/mol, XLogP of 6.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene is sourced from PubChem (CID 146722032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).