(1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid

C30H34FN5O6 — CID 163335012

IUPAC(1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2.O=CO
InChIInChI=1S/C29H32FN5O4.CH2O2/c1-18-24(19(2)35(33-18)21-6-4-3-5-7-21)16-28(37)34-22-9-10-23(34)17-32-29(38)25-14-20(30)8-11-26(25)39-13-12-31-27(36)15-22;2-1-3/h3-8,11,14,22-23H,9-10,12-13,15-17H2,1-2H3,(H,31,36)(H,32,38);1H,(H,2,3)/t22-,23+;/m0./s1
InChIKeyWHYQRHPGHMTNMM-PEADMDKFSA-N
MW579.63 g/mol
LogP2.56
Rot. Bonds3

About (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid

(1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid (PubChem CID 163335012) has the molecular formula C30H34FN5O6 and a molecular weight of 579.63 g/mol. Its IUPAC name is (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid.

Molecular Properties

Compound Name(1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid
PubChem CID163335012
Molecular FormulaC30H34FN5O6
Molecular Weight579.63 g/mol
Exact Mass579.25
IUPAC Name(1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2.O=CO
InChIInChI=1S/C29H32FN5O4.CH2O2/c1-18-24(19(2)35(33-18)21-6-4-3-5-7-21)16-28(37)34-22-9-10-23(34)17-32-29(38)25-14-20(30)8-11-26(25)39-13-12-31-27(36)15-22;2-1-3/h3-8,11,14,22-23H,9-10,12-13,15-17H2,1-2H3,(H,31,36)(H,32,38);1H,(H,2,3)/t22-,23+;/m0./s1
InChIKeyWHYQRHPGHMTNMM-PEADMDKFSA-N
XLogP2.56
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid?
The IUPAC name of (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid (CID 163335012) is (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid.
What is the SMILES notation for (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid?
The canonical SMILES for (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2.O=CO.
What is the InChIKey of (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid?
The InChIKey is WHYQRHPGHMTNMM-PEADMDKFSA-N. The full InChI is InChI=1S/C29H32FN5O4.CH2O2/c1-18-24(19(2)35(33-18)21-6-4-3-5-7-21)16-28(37)34-22-9-10-23(34)17-32-29(38)25-14-20(30)8-11-26(25)39-13-12-31-27(36)15-22;2-1-3/h3-8,11,14,22-23H,9-10,12-13,15-17H2,1-2H3,(H,31,36)(H,32,38);1H,(H,2,3)/t22-,23+;/m0./s1.
What are the key properties of (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid?
(1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid has a molecular weight of 579.63 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid is sourced from PubChem (CID 163335012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).