(4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone

C44H58Br2N8O4 — CID 102324814

IUPAC(4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
SMILESCc1c2nc(n1Cc1cccc(CBr)c1)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1nc(n(Cc3cccc(CBr)c3)c1C)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC2=O
InChIInChI=1S/C44H58Br2N8O4/c1-23(2)33-39-47-37(27(9)53(39)21-31-15-11-13-29(17-31)19-45)43(57)52-36(26(7)8)42(56)50-34(24(3)4)40-48-38(44(58)51-35(25(5)6)41(55)49-33)28(10)54(40)22-32-16-12-14-30(18-32)20-46/h11-18,23-26,33-36H,19-22H2,1-10H3,(H,49,55)(H,50,56)(H,51,58)(H,52,57)/t33-,34-,35-,36-/m0/s1
InChIKeyUYEIBOJOZFJGEN-ZYADHFCISA-N
MW922.81 g/mol
LogP7.43
Rot. Bonds10

About (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone

(4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone (PubChem CID 102324814) has the molecular formula C44H58Br2N8O4 and a molecular weight of 922.81 g/mol. Its IUPAC name is (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone.

Molecular Properties

Compound Name(4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
PubChem CID102324814
Molecular FormulaC44H58Br2N8O4
Molecular Weight922.81 g/mol
Exact Mass920.29
IUPAC Name(4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
SMILESCc1c2nc(n1Cc1cccc(CBr)c1)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1nc(n(Cc3cccc(CBr)c3)c1C)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC2=O
InChIInChI=1S/C44H58Br2N8O4/c1-23(2)33-39-47-37(27(9)53(39)21-31-15-11-13-29(17-31)19-45)43(57)52-36(26(7)8)42(56)50-34(24(3)4)40-48-38(44(58)51-35(25(5)6)41(55)49-33)28(10)54(40)22-32-16-12-14-30(18-32)20-46/h11-18,23-26,33-36H,19-22H2,1-10H3,(H,49,55)(H,50,56)(H,51,58)(H,52,57)/t33-,34-,35-,36-/m0/s1
InChIKeyUYEIBOJOZFJGEN-ZYADHFCISA-N
XLogP7.43
TPSA152.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.81
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone with MolForge

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Related Compounds

9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
CID 122221751
19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone
CID 102324816
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CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
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1-benzyl-5-chloro-6-methyl-3-(methylamino)pyrazin-2-one
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1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
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3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
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(3R,6S,9S,12S,15S)-3-[(4-bromophenyl)methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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Frequently Asked Questions

What is the IUPAC name of (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The IUPAC name of (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone (CID 102324814) is (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone.
What is the SMILES notation for (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The canonical SMILES for (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone is Cc1c2nc(n1Cc1cccc(CBr)c1)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1nc(n(Cc3cccc(CBr)c3)c1C)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC2=O.
What is the InChIKey of (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The InChIKey is UYEIBOJOZFJGEN-ZYADHFCISA-N. The full InChI is InChI=1S/C44H58Br2N8O4/c1-23(2)33-39-47-37(27(9)53(39)21-31-15-11-13-29(17-31)19-45)43(57)52-36(26(7)8)42(56)50-34(24(3)4)40-48-38(44(58)51-35(25(5)6)41(55)49-33)28(10)54(40)22-32-16-12-14-30(18-32)20-46/h11-18,23-26,33-36H,19-22H2,1-10H3,(H,49,55)(H,50,56)(H,51,58)(H,52,57)/t33-,34-,35-,36-/m0/s1.
What are the key properties of (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
(4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone has a molecular weight of 922.81 g/mol, XLogP of 7.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone is sourced from PubChem (CID 102324814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).