13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one

C21H14BrN3O2 — CID 19364891

IUPAC13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
SMILESCOc1cc2c(=O)c(Cc3cncnc3)cn3c4cc(Br)ccc4c(c1)c23
InChIInChI=1S/C21H14BrN3O2/c1-27-15-6-17-16-3-2-14(22)5-19(16)25-10-13(4-12-8-23-11-24-9-12)21(26)18(7-15)20(17)25/h2-3,5-11H,4H2,1H3
InChIKeyVJTVLRDTLJMTNK-UHFFFAOYSA-N
MW420.27 g/mol
LogP4.20
Rot. Bonds3

About 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one

13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (PubChem CID 19364891) has the molecular formula C21H14BrN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one.

Molecular Properties

Compound Name13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
PubChem CID19364891
Molecular FormulaC21H14BrN3O2
Molecular Weight420.27 g/mol
Exact Mass419.03
IUPAC Name13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
SMILESCOc1cc2c(=O)c(Cc3cncnc3)cn3c4cc(Br)ccc4c(c1)c23
InChIInChI=1S/C21H14BrN3O2/c1-27-15-6-17-16-3-2-14(22)5-19(16)25-10-13(4-12-8-23-11-24-9-12)21(26)18(7-15)20(17)25/h2-3,5-11H,4H2,1H3
InChIKeyVJTVLRDTLJMTNK-UHFFFAOYSA-N
XLogP4.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one with MolForge

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Related Compounds

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CID 137487999
Methyl 9-[(3-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
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(3,4-Dimethoxyphenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
CID 168278112
(2-Methoxyphenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
CID 168287586
(3-Methoxyphenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
CID 168294628
1-[4-[8-Methoxy-1-(4-methoxyphenyl)-2-methylimidazo[4,5-c]quinolin-7-yl]phenyl]ethanone
CID 177656533
ET 7-(4-Bromobenzoyl)-3-(3-methoxyphenyl)pyrrolo(1,2-C)pyrimidine-5-carboxylate
CID 3664159
(4-Fluorophenyl)-(5-methoxy-1-pyrimidin-2-ylindol-2-yl)methanone
CID 154713292
Methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate
CID 102243097
12-Fluoro-7-methoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
CID 19364919
1-(2-amino-5-fluoropyrimidin-4-yl)-6-bromo-4-methoxy-1H-indole-3-carbaldehyde
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(3-Methoxyphenyl)-(1-pyrimidin-2-ylindol-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The IUPAC name of 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (CID 19364891) is 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one.
What is the SMILES notation for 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The canonical SMILES for 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one is COc1cc2c(=O)c(Cc3cncnc3)cn3c4cc(Br)ccc4c(c1)c23.
What is the InChIKey of 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The InChIKey is VJTVLRDTLJMTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O2/c1-27-15-6-17-16-3-2-14(22)5-19(16)25-10-13(4-12-8-23-11-24-9-12)21(26)18(7-15)20(17)25/h2-3,5-11H,4H2,1H3.
What are the key properties of 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one has a molecular weight of 420.27 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-7-methoxy-3-(pyrimidin-5-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one is sourced from PubChem (CID 19364891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).