5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

C24H27BrN4O3 — CID 90393104

IUPAC5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
SMILESCN1CCCCCOc2cc3c(ncnc3cc2OC[C@H]2CO2)Nc2cc(Br)ccc2C1
InChIInChI=1S/C24H27BrN4O3/c1-29-7-3-2-4-8-30-22-10-19-21(11-23(22)32-14-18-13-31-18)26-15-27-24(19)28-20-9-17(25)6-5-16(20)12-29/h5-6,9-11,15,18H,2-4,7-8,12-14H2,1H3,(H,26,27,28)/t18-/m1/s1
InChIKeyMWUAQKGLHXLJID-GOSISDBHSA-N
MW499.41 g/mol
LogP4.91
Rot. Bonds3

About 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene (PubChem CID 90393104) has the molecular formula C24H27BrN4O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene.

Molecular Properties

Compound Name5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
PubChem CID90393104
Molecular FormulaC24H27BrN4O3
Molecular Weight499.41 g/mol
Exact Mass498.13
IUPAC Name5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
SMILESCN1CCCCCOc2cc3c(ncnc3cc2OC[C@H]2CO2)Nc2cc(Br)ccc2C1
InChIInChI=1S/C24H27BrN4O3/c1-29-7-3-2-4-8-30-22-10-19-21(11-23(22)32-14-18-13-31-18)26-15-27-24(19)28-20-9-17(25)6-5-16(20)12-29/h5-6,9-11,15,18H,2-4,7-8,12-14H2,1H3,(H,26,27,28)/t18-/m1/s1
InChIKeyMWUAQKGLHXLJID-GOSISDBHSA-N
XLogP4.91
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-bromo-18-methoxy-10-methyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene;dihydrobromide
CID 24889059
18-methoxy-5,10-dimethyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 59800714
(2S)-1-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]-3-piperidin-1-ylpropan-2-ol
CID 25054080
4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide
CID 59176037
5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene
CID 143239617
3-methylsulfonyl-1-[4-[2-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]ethyl]piperidin-1-yl]propan-1-one
CID 59176108
25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
CID 143660257
9-bromo-21-[3-(4-methylpiperazin-1-yl)propoxy]-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3,8,10,20,22,24,27-octaene
CID 59176080
(11S)-5-chloro-6-fluoro-10,11-dimethyl-19-(3-piperazin-1-ylpropoxy)-17-oxa-2,10,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 161290222
(14S)-13,14-dimethyl-22-[3-(4-methylpiperazin-1-yl)propoxy]-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
CID 59176031
19-butoxy-5-chloro-6-fluoro-10,11-dimethyl-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 143239629
(12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
CID 157101154

Frequently Asked Questions

What is the IUPAC name of 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene?
The IUPAC name of 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene (CID 90393104) is 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene.
What is the SMILES notation for 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene?
The canonical SMILES for 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene is CN1CCCCCOc2cc3c(ncnc3cc2OC[C@H]2CO2)Nc2cc(Br)ccc2C1.
What is the InChIKey of 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene?
The InChIKey is MWUAQKGLHXLJID-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27BrN4O3/c1-29-7-3-2-4-8-30-22-10-19-21(11-23(22)32-14-18-13-31-18)26-15-27-24(19)28-20-9-17(25)6-5-16(20)12-29/h5-6,9-11,15,18H,2-4,7-8,12-14H2,1H3,(H,26,27,28)/t18-/m1/s1.
What are the key properties of 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene?
5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene has a molecular weight of 499.41 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene is sourced from PubChem (CID 90393104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).