(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

C23H19BrClN5O3 — CID 23599151

IUPAC(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1cc(NC(=O)N2C[C@@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)N32)ccc1Br
InChIInChI=1S/C23H19BrClN5O3/c1-11-7-14(4-5-16(11)24)27-22(32)28-10-15-8-18(28)20-21(31)30(23(33)29(15)20)17-6-3-13(9-26)19(25)12(17)2/h3-7,15,18,20H,8,10H2,1-2H3,(H,27,32)/t15-,18-,20-/m0/s1
InChIKeyVKIJTKWUVIGGDE-QSFXBCCZSA-N
MW528.79 g/mol
LogP4.42
Rot. Bonds2

About (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (PubChem CID 23599151) has the molecular formula C23H19BrClN5O3 and a molecular weight of 528.79 g/mol. Its IUPAC name is (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.

Molecular Properties

Compound Name(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
PubChem CID23599151
Molecular FormulaC23H19BrClN5O3
Molecular Weight528.79 g/mol
Exact Mass527.04
IUPAC Name(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1cc(NC(=O)N2C[C@@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)N32)ccc1Br
InChIInChI=1S/C23H19BrClN5O3/c1-11-7-14(4-5-16(11)24)27-22(32)28-10-15-8-18(28)20-21(31)30(23(33)29(15)20)17-6-3-13(9-26)19(25)12(17)2/h3-7,15,18,20H,8,10H2,1-2H3,(H,27,32)/t15-,18-,20-/m0/s1
InChIKeyVKIJTKWUVIGGDE-QSFXBCCZSA-N
XLogP4.42
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595696
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599068
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
2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 58595583
2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 71051541
2-chloro-4-[(1R,6R)-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 58595700
but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 58595699
2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 69306594
4-(4-cyanonaphthalen-1-yl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244313
[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 71051578
4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
CID 71058694

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The IUPAC name of (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (CID 23599151) is (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.
What is the SMILES notation for (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The canonical SMILES for (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is Cc1cc(NC(=O)N2C[C@@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)N32)ccc1Br.
What is the InChIKey of (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The InChIKey is VKIJTKWUVIGGDE-QSFXBCCZSA-N. The full InChI is InChI=1S/C23H19BrClN5O3/c1-11-7-14(4-5-16(11)24)27-22(32)28-10-15-8-18(28)20-21(31)30(23(33)29(15)20)17-6-3-13(9-26)19(25)12(17)2/h3-7,15,18,20H,8,10H2,1-2H3,(H,27,32)/t15-,18-,20-/m0/s1.
What are the key properties of (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide has a molecular weight of 528.79 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is sourced from PubChem (CID 23599151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).