2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide

C24H27Cl2N3O6 — CID 165420721

IUPAC2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)COc1ccc(Cl)c(Cl)c1)CCCCNC2=O
InChIInChI=1S/C24H27Cl2N3O6/c1-33-15-5-7-17-21(13-15)34-11-10-28-24(32)20(4-2-3-9-27-23(17)31)29-22(30)14-35-16-6-8-18(25)19(26)12-16/h5-8,12-13,20H,2-4,9-11,14H2,1H3,(H,27,31)(H,28,32)(H,29,30)/t20-/m0/s1
InChIKeyMWUNFBBWFSJWLZ-FQEVSTJZSA-N
MW524.40 g/mol
LogP2.97
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide

2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide (PubChem CID 165420721) has the molecular formula C24H27Cl2N3O6 and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
PubChem CID165420721
Molecular FormulaC24H27Cl2N3O6
Molecular Weight524.40 g/mol
Exact Mass523.13
IUPAC Name2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)COc1ccc(Cl)c(Cl)c1)CCCCNC2=O
InChIInChI=1S/C24H27Cl2N3O6/c1-33-15-5-7-17-21(13-15)34-11-10-28-24(32)20(4-2-3-9-27-23(17)31)29-22(30)14-35-16-6-8-18(25)19(26)12-16/h5-8,12-13,20H,2-4,9-11,14H2,1H3,(H,27,31)(H,28,32)(H,29,30)/t20-/m0/s1
InChIKeyMWUNFBBWFSJWLZ-FQEVSTJZSA-N
XLogP2.97
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide (CID 165420721) is 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)COc1ccc(Cl)c(Cl)c1)CCCCNC2=O.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide?
The InChIKey is MWUNFBBWFSJWLZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27Cl2N3O6/c1-33-15-5-7-17-21(13-15)34-11-10-28-24(32)20(4-2-3-9-27-23(17)31)29-22(30)14-35-16-6-8-18(25)19(26)12-16/h5-8,12-13,20H,2-4,9-11,14H2,1H3,(H,27,31)(H,28,32)(H,29,30)/t20-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide?
2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide has a molecular weight of 524.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide is sourced from PubChem (CID 165420721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).