CID 162252973

C41H50BBrCl2N5O6S — CID 162252973

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1-n1c(Br)ccc12.CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1-n1cccc12.ClCCl.[B]=NS
InChIInChI=1S/C20H23BrN2O3.C20H24N2O3.CH2Cl2.BHNS/c1-19(2,3)26-18(24)22-12-10-20(11-13-22)16-8-9-17(21)23(16)14-6-4-5-7-15(14)25-20;1-19(2,3)25-18(23)21-13-10-20(11-14-21)17-9-6-12-22(17)15-7-4-5-8-16(15)24-20;2-1-3;1-2-3/h4-9H,10-13H2,1-3H3;4-9,12H,10-11,13-14H2,1-3H3;1H2;3H
InChIKeyZKVGCJBIYVFRLQ-UHFFFAOYSA-N
MW902.57 g/mol
LogP10.56
Rot. Bonds

About CID 162252973

CID 162252973 (PubChem CID 162252973) has the molecular formula C41H50BBrCl2N5O6S and a molecular weight of 902.57 g/mol.

Molecular Properties

Compound NameCID 162252973
PubChem CID162252973
Molecular FormulaC41H50BBrCl2N5O6S
Molecular Weight902.57 g/mol
Exact Mass900.21
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1-n1c(Br)ccc12.CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1-n1cccc12.ClCCl.[B]=NS
InChIInChI=1S/C20H23BrN2O3.C20H24N2O3.CH2Cl2.BHNS/c1-19(2,3)26-18(24)22-12-10-20(11-13-22)16-8-9-17(21)23(16)14-6-4-5-7-15(14)25-20;1-19(2,3)25-18(23)21-13-10-20(11-14-21)17-9-6-12-22(17)15-7-4-5-8-16(15)24-20;2-1-3;1-2-3/h4-9H,10-13H2,1-3H3;4-9,12H,10-11,13-14H2,1-3H3;1H2;3H
InChIKeyZKVGCJBIYVFRLQ-UHFFFAOYSA-N
XLogP10.56
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.57
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
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tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]
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Frequently Asked Questions

What is the IUPAC name of CID 162252973?
The IUPAC name of CID 162252973 (CID 162252973) is not available.
What is the SMILES notation for CID 162252973?
The canonical SMILES for CID 162252973 is CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1-n1c(Br)ccc12.CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1-n1cccc12.ClCCl.[B]=NS.
What is the InChIKey of CID 162252973?
The InChIKey is ZKVGCJBIYVFRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3.C20H24N2O3.CH2Cl2.BHNS/c1-19(2,3)26-18(24)22-12-10-20(11-13-22)16-8-9-17(21)23(16)14-6-4-5-7-15(14)25-20;1-19(2,3)25-18(23)21-13-10-20(11-14-21)17-9-6-12-22(17)15-7-4-5-8-16(15)24-20;2-1-3;1-2-3/h4-9H,10-13H2,1-3H3;4-9,12H,10-11,13-14H2,1-3H3;1H2;3H.
What are the key properties of CID 162252973?
CID 162252973 has a molecular weight of 902.57 g/mol, XLogP of 10.56, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162252973 is sourced from PubChem (CID 162252973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).