20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one

C26H21BrN2O — CID 139237577

IUPAC20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
SMILESCCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC1)C3c1ccccc1Br
InChIInChI=1S/C26H21BrN2O/c1-2-29-20-10-6-4-8-16(20)23-21(29)13-11-19-26(23)24(15-7-3-5-9-17(15)27)25-18(28-19)12-14-22(25)30/h3-11,13,24,28H,2,12,14H2,1H3
InChIKeySFTSPAJCBAVCOS-UHFFFAOYSA-N
MW457.37 g/mol
LogP6.75
Rot. Bonds2

About 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one

20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one (PubChem CID 139237577) has the molecular formula C26H21BrN2O and a molecular weight of 457.37 g/mol. Its IUPAC name is 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one.

Molecular Properties

Compound Name20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
PubChem CID139237577
Molecular FormulaC26H21BrN2O
Molecular Weight457.37 g/mol
Exact Mass456.08
IUPAC Name20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
SMILESCCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC1)C3c1ccccc1Br
InChIInChI=1S/C26H21BrN2O/c1-2-29-20-10-6-4-8-16(20)23-21(29)13-11-19-26(23)24(15-7-3-5-9-17(15)27)25-18(28-19)12-14-22(25)30/h3-11,13,24,28H,2,12,14H2,1H3
InChIKeySFTSPAJCBAVCOS-UHFFFAOYSA-N
XLogP6.75
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one with MolForge

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Related Compounds

20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
CID 139237578
13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one
CID 139222565
17-[4-(diethylamino)phenyl]-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
CID 135393838
(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915989
10-ethyl-14-(4-fluorophenyl)-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
CID 139222581
14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
CID 139222574
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367562
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
(3R)-6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-3-ol
CID 125470704
2-methoxyethyl (4R)-4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51419651
12-(2,5-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 6488260
9-ethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 122464016

Frequently Asked Questions

What is the IUPAC name of 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one?
The IUPAC name of 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one (CID 139237577) is 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one.
What is the SMILES notation for 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one?
The canonical SMILES for 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one is CCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC1)C3c1ccccc1Br.
What is the InChIKey of 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one?
The InChIKey is SFTSPAJCBAVCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O/c1-2-29-20-10-6-4-8-16(20)23-21(29)13-11-19-26(23)24(15-7-3-5-9-17(15)27)25-18(28-19)12-14-22(25)30/h3-11,13,24,28H,2,12,14H2,1H3.
What are the key properties of 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one?
20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one has a molecular weight of 457.37 g/mol, XLogP of 6.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one is sourced from PubChem (CID 139237577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).