(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

C29H36ClFN2O3 — CID 155994548

IUPAC(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCN(C(=O)Cc2c(F)cccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C29H36ClFN2O3/c1-32-18-9-3-2-4-10-19-33(28(34)20-22-23(30)13-11-14-24(22)31)25-15-6-8-17-27(25)36-26-16-7-5-12-21(26)29(32)35/h5,7,11-14,16,25,27H,2-4,6,8-10,15,17-20H2,1H3/t25-,27+/m1/s1
InChIKeyPAPPHJXKJJYHRP-VPUSJEBWSA-N
MW515.07 g/mol
LogP6.28
Rot. Bonds2

About (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (PubChem CID 155994548) has the molecular formula C29H36ClFN2O3 and a molecular weight of 515.07 g/mol. Its IUPAC name is (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
PubChem CID155994548
Molecular FormulaC29H36ClFN2O3
Molecular Weight515.07 g/mol
Exact Mass514.24
IUPAC Name(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCN(C(=O)Cc2c(F)cccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C29H36ClFN2O3/c1-32-18-9-3-2-4-10-19-33(28(34)20-22-23(30)13-11-14-24(22)31)25-15-6-8-17-27(25)36-26-16-7-5-12-21(26)29(32)35/h5,7,11-14,16,25,27H,2-4,6,8-10,15,17-20H2,1H3/t25-,27+/m1/s1
InChIKeyPAPPHJXKJJYHRP-VPUSJEBWSA-N
XLogP6.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.07
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one 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 (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (CID 155994548) is (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is CN1CCCCCCCN(C(=O)Cc2c(F)cccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The InChIKey is PAPPHJXKJJYHRP-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H36ClFN2O3/c1-32-18-9-3-2-4-10-19-33(28(34)20-22-23(30)13-11-14-24(22)31)25-15-6-8-17-27(25)36-26-16-7-5-12-21(26)29(32)35/h5,7,11-14,16,25,27H,2-4,6,8-10,15,17-20H2,1H3/t25-,27+/m1/s1.
What are the key properties of (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one has a molecular weight of 515.07 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 155994548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).