10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

C29H21BrClNO2S — CID 10816745

IUPAC10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCOc1ccc(C2Sc3cc(Br)ccc3N=C3c4cc(Cl)ccc4OC(c4ccccc4)C32)cc1
InChIInChI=1S/C29H21BrClNO2S/c1-33-21-11-7-18(8-12-21)29-26-27(32-23-13-9-19(30)15-25(23)35-29)22-16-20(31)10-14-24(22)34-28(26)17-5-3-2-4-6-17/h2-16,26,28-29H,1H3
InChIKeyDTLICXYBQVDLQF-UHFFFAOYSA-N
MW562.92 g/mol
LogP8.83
Rot. Bonds3

About 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (PubChem CID 10816745) has the molecular formula C29H21BrClNO2S and a molecular weight of 562.92 g/mol. Its IUPAC name is 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
PubChem CID10816745
Molecular FormulaC29H21BrClNO2S
Molecular Weight562.92 g/mol
Exact Mass561.02
IUPAC Name10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCOc1ccc(C2Sc3cc(Br)ccc3N=C3c4cc(Cl)ccc4OC(c4ccccc4)C32)cc1
InChIInChI=1S/C29H21BrClNO2S/c1-33-21-11-7-18(8-12-21)29-26-27(32-23-13-9-19(30)15-25(23)35-29)22-16-20(31)10-14-24(22)34-28(26)17-5-3-2-4-6-17/h2-16,26,28-29H,1H3
InChIKeyDTLICXYBQVDLQF-UHFFFAOYSA-N
XLogP8.83
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 11518077
2-bromo-6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 162645614
(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 7201218
11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71457528
3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline
CID 135404824
(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 7201232
3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
CID 11786787
N-(4-chlorophenyl)-2-[(2R)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 92700482
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene
CID 135533301
9-(5-bromo-2-methoxyphenyl)-4-chloro-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4920070
7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 616851

Frequently Asked Questions

What is the IUPAC name of 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (CID 10816745) is 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is COc1ccc(C2Sc3cc(Br)ccc3N=C3c4cc(Cl)ccc4OC(c4ccccc4)C32)cc1.
What is the InChIKey of 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is DTLICXYBQVDLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrClNO2S/c1-33-21-11-7-18(8-12-21)29-26-27(32-23-13-9-19(30)15-25(23)35-29)22-16-20(31)10-14-24(22)34-28(26)17-5-3-2-4-6-17/h2-16,26,28-29H,1H3.
What are the key properties of 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 562.92 g/mol, XLogP of 8.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 10816745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).