6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide

C51H31N5O5S2 — CID 160958094

IUPAC6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide
SMILESCN(C)c1cccc2c1C(=O)c1cccc3snc-2c13.O=C(Nc1ccc2snc3c2c1C(=O)c1ccccc1-3)c1ccccc1.O=C1c2ccccc2-c2noc3cccc1c23
InChIInChI=1S/C21H12N2O2S.C16H12N2OS.C14H7NO2/c24-20-14-9-5-4-8-13(14)19-18-16(26-23-19)11-10-15(17(18)20)22-21(25)12-6-2-1-3-7-12;1-18(2)11-7-3-5-9-13(11)16(19)10-6-4-8-12-14(10)15(9)17-20-12;16-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)17-15-13/h1-11H,(H,22,25);3-8H,1-2H3;1-7H
InChIKeySWQUUXQAJQTMSO-UHFFFAOYSA-N
MW857.97 g/mol
LogP11.37
Rot. Bonds3

About 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide

6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide (PubChem CID 160958094) has the molecular formula C51H31N5O5S2 and a molecular weight of 857.97 g/mol. Its IUPAC name is 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide.

Molecular Properties

Compound Name6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide
PubChem CID160958094
Molecular FormulaC51H31N5O5S2
Molecular Weight857.97 g/mol
Exact Mass857.18
IUPAC Name6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide
SMILESCN(C)c1cccc2c1C(=O)c1cccc3snc-2c13.O=C(Nc1ccc2snc3c2c1C(=O)c1ccccc1-3)c1ccccc1.O=C1c2ccccc2-c2noc3cccc1c23
InChIInChI=1S/C21H12N2O2S.C16H12N2OS.C14H7NO2/c24-20-14-9-5-4-8-13(14)19-18-16(26-23-19)11-10-15(17(18)20)22-21(25)12-6-2-1-3-7-12;1-18(2)11-7-3-5-9-13(11)16(19)10-6-4-8-12-14(10)15(9)17-20-12;16-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)17-15-13/h1-11H,(H,22,25);3-8H,1-2H3;1-7H
InChIKeySWQUUXQAJQTMSO-UHFFFAOYSA-N
XLogP11.37
TPSA135.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.97
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide with MolForge

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Related Compounds

N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)pyridine-3-carboxamide
CID 86209041
N-(8-benzamido-9,10-dioxoanthracen-1-yl)benzamide
CID 2839734
N-(7-oxobenzo[e]perimidin-8-yl)benzamide
CID 21235686
N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide
CID 70534243
6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 21014604
N-(5-amino-9,10-dioxoanthracen-1-yl)acetamide;N-(5-amino-9,10-dioxoanthracen-1-yl)benzamide
CID 19828301
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390
N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide
CID 3707397
N-(9,10-dioxo-1-phenoxyanthracen-2-yl)benzamide
CID 56695964
N-(6-benzamido-1,5-dichloro-9,10-dioxoanthracen-2-yl)benzamide
CID 10962330
4-[[2-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 106760608
N-[4-(dimethylamino)-3-pyridinyl]benzamide
CID 63319086

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide?
The IUPAC name of 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide (CID 160958094) is 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide.
What is the SMILES notation for 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide?
The canonical SMILES for 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide is CN(C)c1cccc2c1C(=O)c1cccc3snc-2c13.O=C(Nc1ccc2snc3c2c1C(=O)c1ccccc1-3)c1ccccc1.O=C1c2ccccc2-c2noc3cccc1c23.
What is the InChIKey of 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide?
The InChIKey is SWQUUXQAJQTMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O2S.C16H12N2OS.C14H7NO2/c24-20-14-9-5-4-8-13(14)19-18-16(26-23-19)11-10-15(17(18)20)22-21(25)12-6-2-1-3-7-12;1-18(2)11-7-3-5-9-13(11)16(19)10-6-4-8-12-14(10)15(9)17-20-12;16-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)17-15-13/h1-11H,(H,22,25);3-8H,1-2H3;1-7H.
What are the key properties of 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide?
6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide has a molecular weight of 857.97 g/mol, XLogP of 11.37, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide is sourced from PubChem (CID 160958094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).