4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile

C22H16BrClN4O3 — CID 23599121

IUPAC4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cccc(Br)c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C22H16BrClN4O3/c1-11-16(6-5-13(9-25)18(11)24)28-21(30)19-17-8-15(27(19)22(28)31)10-26(17)20(29)12-3-2-4-14(23)7-12/h2-7,15,17,19H,8,10H2,1H3/t15-,17-,19-/m0/s1
InChIKeyZLYNORSXCRZBJP-IEZWGBDMSA-N
MW499.75 g/mol
LogP3.72
Rot. Bonds2

About 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile

4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 23599121) has the molecular formula C22H16BrClN4O3 and a molecular weight of 499.75 g/mol. Its IUPAC name is 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
PubChem CID23599121
Molecular FormulaC22H16BrClN4O3
Molecular Weight499.75 g/mol
Exact Mass498.01
IUPAC Name4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cccc(Br)c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C22H16BrClN4O3/c1-11-16(6-5-13(9-25)18(11)24)28-21(30)19-17-8-15(27(19)22(28)31)10-26(17)20(29)12-3-2-4-14(23)7-12/h2-7,15,17,19H,8,10H2,1H3/t15-,17-,19-/m0/s1
InChIKeyZLYNORSXCRZBJP-IEZWGBDMSA-N
XLogP3.72
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.75
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile (CID 23599121) is 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cccc(Br)c4)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is ZLYNORSXCRZBJP-IEZWGBDMSA-N. The full InChI is InChI=1S/C22H16BrClN4O3/c1-11-16(6-5-13(9-25)18(11)24)28-21(30)19-17-8-15(27(19)22(28)31)10-26(17)20(29)12-3-2-4-14(23)7-12/h2-7,15,17,19H,8,10H2,1H3/t15-,17-,19-/m0/s1.
What are the key properties of 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile?
4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 499.75 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 23599121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).