(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C24H27ClFN3O5 — CID 133069268

IUPAC(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESC[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)COc2ccccc2F)CC(=O)N1
InChIInChI=1S/C24H27ClFN3O5/c1-16-14-33-20-9-8-17(25)12-18(20)24(32)27-10-4-5-11-29(13-22(30)28-16)23(31)15-34-21-7-3-2-6-19(21)26/h2-3,6-9,12,16H,4-5,10-11,13-15H2,1H3,(H,27,32)(H,28,30)/t16-/m0/s1
InChIKeyGMDXVEUWRMJBOS-INIZCTEOSA-N
MW491.95 g/mol
LogP2.79
Rot. Bonds3

About (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133069268) has the molecular formula C24H27ClFN3O5 and a molecular weight of 491.95 g/mol. Its IUPAC name is (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133069268
Molecular FormulaC24H27ClFN3O5
Molecular Weight491.95 g/mol
Exact Mass491.16
IUPAC Name(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESC[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)COc2ccccc2F)CC(=O)N1
InChIInChI=1S/C24H27ClFN3O5/c1-16-14-33-20-9-8-17(25)12-18(20)24(32)27-10-4-5-11-29(13-22(30)28-16)23(31)15-34-21-7-3-2-6-19(21)26/h2-3,6-9,12,16H,4-5,10-11,13-15H2,1H3,(H,27,32)(H,28,30)/t16-/m0/s1
InChIKeyGMDXVEUWRMJBOS-INIZCTEOSA-N
XLogP2.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione with MolForge

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Related Compounds

(4S)-17-chloro-8-(2-methoxybenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069368
(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066108
(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069494
(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070333
(4R)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133068972
(4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066615
(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133072234
(4S)-17-chloro-8-(3-phenylpropanoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065929
(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064344
(4S)-17-chloro-4-methyl-8-(2-methyl-1,3-oxazole-4-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133071935
(4S)-17-chloro-8-(2-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066404
(4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066596

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133069268) is (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)COc2ccccc2F)CC(=O)N1.
What is the InChIKey of (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is GMDXVEUWRMJBOS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27ClFN3O5/c1-16-14-33-20-9-8-17(25)12-18(20)24(32)27-10-4-5-11-29(13-22(30)28-16)23(31)15-34-21-7-3-2-6-19(21)26/h2-3,6-9,12,16H,4-5,10-11,13-15H2,1H3,(H,27,32)(H,28,30)/t16-/m0/s1.
What are the key properties of (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 491.95 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133069268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).