[(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone

C27H19Cl2N3O2 — CID 155936671

IUPAC[(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)n3cccc3-c3nc4cc(Cl)c(Cl)cc4n32)cc1
InChIInChI=1S/C27H19Cl2N3O2/c1-34-18-11-9-16(10-12-18)24-25(26(33)17-6-3-2-4-7-17)31-13-5-8-22(31)27-30-21-14-19(28)20(29)15-23(21)32(24)27/h2-15,24-25H,1H3/t24-,25+/m1/s1
InChIKeyYMUSWPCSCVZCGE-RPBOFIJWSA-N
MW488.37 g/mol
LogP6.85
Rot. Bonds4

About [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone

[(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone (PubChem CID 155936671) has the molecular formula C27H19Cl2N3O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
PubChem CID155936671
Molecular FormulaC27H19Cl2N3O2
Molecular Weight488.37 g/mol
Exact Mass487.09
IUPAC Name[(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)n3cccc3-c3nc4cc(Cl)c(Cl)cc4n32)cc1
InChIInChI=1S/C27H19Cl2N3O2/c1-34-18-11-9-16(10-12-18)24-25(26(33)17-6-3-2-4-7-17)31-13-5-8-22(31)27-30-21-14-19(28)20(29)15-23(21)32(24)27/h2-15,24-25H,1H3/t24-,25+/m1/s1
InChIKeyYMUSWPCSCVZCGE-RPBOFIJWSA-N
XLogP6.85
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone with MolForge

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Related Compounds

[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
CID 155936627
(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid
CID 170913654
phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone
CID 155936676
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
[(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone
CID 98108116
2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
CID 134927133
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione
CID 3383739
5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4747665
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316

Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone?
The IUPAC name of [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone (CID 155936671) is [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone.
What is the SMILES notation for [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone?
The canonical SMILES for [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone is COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)n3cccc3-c3nc4cc(Cl)c(Cl)cc4n32)cc1.
What is the InChIKey of [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone?
The InChIKey is YMUSWPCSCVZCGE-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H19Cl2N3O2/c1-34-18-11-9-16(10-12-18)24-25(26(33)17-6-3-2-4-7-17)31-13-5-8-22(31)27-30-21-14-19(28)20(29)15-23(21)32(24)27/h2-15,24-25H,1H3/t24-,25+/m1/s1.
What are the key properties of [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone?
[(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone has a molecular weight of 488.37 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone is sourced from PubChem (CID 155936671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).