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

C22H15ClF2N4O3 — CID 23599064

IUPAC2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C22H15ClF2N4O3/c1-10-16(3-2-11(8-26)18(10)23)29-21(31)19-17-7-15(28(19)22(29)32)9-27(17)20(30)12-4-13(24)6-14(25)5-12/h2-6,15,17,19H,7,9H2,1H3/t15-,17-,19-/m0/s1
InChIKeyGYIPVCBGWDPUBA-IEZWGBDMSA-N
MW456.84 g/mol
LogP3.23
Rot. Bonds2

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

2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (PubChem CID 23599064) has the molecular formula C22H15ClF2N4O3 and a molecular weight of 456.84 g/mol. Its IUPAC name is 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
PubChem CID23599064
Molecular FormulaC22H15ClF2N4O3
Molecular Weight456.84 g/mol
Exact Mass456.08
IUPAC Name2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C22H15ClF2N4O3/c1-10-16(3-2-11(8-26)18(10)23)29-21(31)19-17-7-15(28(19)22(29)32)9-27(17)20(30)12-4-13(24)6-14(25)5-12/h2-6,15,17,19H,7,9H2,1H3/t15-,17-,19-/m0/s1
InChIKeyGYIPVCBGWDPUBA-IEZWGBDMSA-N
XLogP3.23
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.84
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 23599037
4-[(1S,6R,7S)-8-(4-butylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 44397177
4-(8-Benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 10225246
4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 22244233
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244281
2-Chloro-4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 22244286
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599078
(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599148
4-[8-(3,5-Difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 23599236
2-Chloro-4-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599262
2-Chloro-4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599264
2-Chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (CID 23599064) is 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The InChIKey is GYIPVCBGWDPUBA-IEZWGBDMSA-N. The full InChI is InChI=1S/C22H15ClF2N4O3/c1-10-16(3-2-11(8-26)18(10)23)29-21(31)19-17-7-15(28(19)22(29)32)9-27(17)20(30)12-4-13(24)6-14(25)5-12/h2-6,15,17,19H,7,9H2,1H3/t15-,17-,19-/m0/s1.
What are the key properties of 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile has a molecular weight of 456.84 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 23599064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).