(1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

C25H17ClFN5O3 — CID 23599043

IUPAC(1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4ccc(F)c(Cl)c4)N3C2=O)c2ccccc12
InChIInChI=1S/C25H17ClFN5O3/c26-18-9-14(6-7-19(18)27)29-24(34)30-12-15-10-21(30)22-23(33)32(25(35)31(15)22)20-8-5-13(11-28)16-3-1-2-4-17(16)20/h1-9,15,21-22H,10,12H2,(H,29,34)/t15-,21-,22+/m0/s1
InChIKeyUJESREUZFKVEQI-UZQPLGKSSA-N
MW489.89 g/mol
LogP4.33
Rot. Bonds2

About (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

(1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (PubChem CID 23599043) has the molecular formula C25H17ClFN5O3 and a molecular weight of 489.89 g/mol. Its IUPAC name is (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.

Molecular Properties

Compound Name(1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
PubChem CID23599043
Molecular FormulaC25H17ClFN5O3
Molecular Weight489.89 g/mol
Exact Mass489.10
IUPAC Name(1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4ccc(F)c(Cl)c4)N3C2=O)c2ccccc12
InChIInChI=1S/C25H17ClFN5O3/c26-18-9-14(6-7-19(18)27)29-24(34)30-12-15-10-21(30)22-23(33)32(25(35)31(15)22)20-8-5-13(11-28)16-3-1-2-4-17(16)20/h1-9,15,21-22H,10,12H2,(H,29,34)/t15-,21-,22+/m0/s1
InChIKeyUJESREUZFKVEQI-UZQPLGKSSA-N
XLogP4.33
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
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 (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The IUPAC name of (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (CID 23599043) is (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.
What is the SMILES notation for (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The canonical SMILES for (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4ccc(F)c(Cl)c4)N3C2=O)c2ccccc12.
What is the InChIKey of (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The InChIKey is UJESREUZFKVEQI-UZQPLGKSSA-N. The full InChI is InChI=1S/C25H17ClFN5O3/c26-18-9-14(6-7-19(18)27)29-24(34)30-12-15-10-21(30)22-23(33)32(25(35)31(15)22)20-8-5-13(11-28)16-3-1-2-4-17(16)20/h1-9,15,21-22H,10,12H2,(H,29,34)/t15-,21-,22+/m0/s1.
What are the key properties of (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
(1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide has a molecular weight of 489.89 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is sourced from PubChem (CID 23599043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).