CID 159304384

C40H41Br2ClN6O4 — CID 159304384

IUPAC—
SMILESCN1OC2(CC3(CCCc4ccccc43)Oc3ccc(Br)cc32)N=C1N.CNO.Cl.N#C/N=C1/CC2(CCCc3ccccc32)Oc2ccc(Br)cc21
InChIInChI=1S/C20H20BrN3O2.C19H15BrN2O.CH5NO.ClH/c1-24-18(22)23-20(26-24)12-19(25-17-9-8-14(21)11-16(17)20)10-4-6-13-5-2-3-7-15(13)19;20-14-7-8-18-15(10-14)17(22-12-21)11-19(23-18)9-3-5-13-4-1-2-6-16(13)19;1-2-3;/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H2,22,23);1-2,4,6-8,10H,3,5,9,11H2;2-3H,1H3;1H/b;22-17-;;
InChIKeyPMUOKEYWKVHZNE-XJFMCDNISA-N
MW865.07 g/mol
LogP8.56
Rot. Bonds

About CID 159304384

CID 159304384 (PubChem CID 159304384) has the molecular formula C40H41Br2ClN6O4 and a molecular weight of 865.07 g/mol.

Molecular Properties

Compound NameCID 159304384
PubChem CID159304384
Molecular FormulaC40H41Br2ClN6O4
Molecular Weight865.07 g/mol
Exact Mass862.12
IUPAC Name—
SMILESCN1OC2(CC3(CCCc4ccccc43)Oc3ccc(Br)cc32)N=C1N.CNO.Cl.N#C/N=C1/CC2(CCCc3ccccc32)Oc2ccc(Br)cc21
InChIInChI=1S/C20H20BrN3O2.C19H15BrN2O.CH5NO.ClH/c1-24-18(22)23-20(26-24)12-19(25-17-9-8-14(21)11-16(17)20)10-4-6-13-5-2-3-7-15(13)19;20-14-7-8-18-15(10-14)17(22-12-21)11-19(23-18)9-3-5-13-4-1-2-6-16(13)19;1-2-3;/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H2,22,23);1-2,4,6-8,10H,3,5,9,11H2;2-3H,1H3;1H/b;22-17-;;
InChIKeyPMUOKEYWKVHZNE-XJFMCDNISA-N
XLogP8.56
TPSA137.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.07
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 161314465
CID 161314465
CID 158733078
CID 158733078
6'-bromo-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-pyridin-3-yl-2,3-dihydrochromen-4-one;(6-bromo-2-pyridin-3-yl-2,3-dihydrochromen-4-ylidene)cyanamide;N-methylhydroxylamine;N-trimethylsilylethenimine;hydrochloride
CID 159054658
CID 162001250
CID 162001250
3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride
CID 158163076
CID 58424720
CID 58424720
CID 159838090
CID 159838090
CID 157293138
CID 157293138
CID 58424324
CID 58424324
3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine
CID 143944606
3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene
CID 143944612
6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 91092630

Frequently Asked Questions

What is the IUPAC name of CID 159304384?
The IUPAC name of CID 159304384 (CID 159304384) is not available.
What is the SMILES notation for CID 159304384?
The canonical SMILES for CID 159304384 is CN1OC2(CC3(CCCc4ccccc43)Oc3ccc(Br)cc32)N=C1N.CNO.Cl.N#C/N=C1/CC2(CCCc3ccccc32)Oc2ccc(Br)cc21.
What is the InChIKey of CID 159304384?
The InChIKey is PMUOKEYWKVHZNE-XJFMCDNISA-N. The full InChI is InChI=1S/C20H20BrN3O2.C19H15BrN2O.CH5NO.ClH/c1-24-18(22)23-20(26-24)12-19(25-17-9-8-14(21)11-16(17)20)10-4-6-13-5-2-3-7-15(13)19;20-14-7-8-18-15(10-14)17(22-12-21)11-19(23-18)9-3-5-13-4-1-2-6-16(13)19;1-2-3;/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H2,22,23);1-2,4,6-8,10H,3,5,9,11H2;2-3H,1H3;1H/b;22-17-;;.
What are the key properties of CID 159304384?
CID 159304384 has a molecular weight of 865.07 g/mol, XLogP of 8.56, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159304384 is sourced from PubChem (CID 159304384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).