CID 58197277

C18H22BrN3O2 — CID 58197277

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N=C(N)N(C)C1=O
InChIInChI=1S/C18H22BrN3O2/c1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21)/t13?,17?,18-/m1/s1
InChIKeyRVLIRWFNCYASBC-ZTUNLMCQSA-N
MW392.30 g/mol
LogP2.56
Rot. Bonds1

About CID 58197277

CID 58197277 (PubChem CID 58197277) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol.

Molecular Properties

Compound NameCID 58197277
PubChem CID58197277
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N=C(N)N(C)C1=O
InChIInChI=1S/C18H22BrN3O2/c1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21)/t13?,17?,18-/m1/s1
InChIKeyRVLIRWFNCYASBC-ZTUNLMCQSA-N
XLogP2.56
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197277?
The IUPAC name of CID 58197277 (CID 58197277) is not available.
What is the SMILES notation for CID 58197277?
The canonical SMILES for CID 58197277 is COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N=C(N)N(C)C1=O.
What is the InChIKey of CID 58197277?
The InChIKey is RVLIRWFNCYASBC-ZTUNLMCQSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21)/t13?,17?,18-/m1/s1.
What are the key properties of CID 58197277?
CID 58197277 has a molecular weight of 392.30 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197277 is sourced from PubChem (CID 58197277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).