propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate

C21H22ClFN2O3 — CID 68675555

IUPACpropan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate
SMILESCC(C)OC(=O)NC1CCCN2c3cc(Cl)ccc3Oc3c(F)cccc3C12
InChIInChI=1S/C21H22ClFN2O3/c1-12(2)27-21(26)24-16-7-4-10-25-17-11-13(22)8-9-18(17)28-20-14(19(16)25)5-3-6-15(20)23/h3,5-6,8-9,11-12,16,19H,4,7,10H2,1-2H3,(H,24,26)
InChIKeyZWPMGXPJRFNFQC-UHFFFAOYSA-N
MW404.87 g/mol
LogP5.43
Rot. Bonds2

About propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate

propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate (PubChem CID 68675555) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate
PubChem CID68675555
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Namepropan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate
SMILESCC(C)OC(=O)NC1CCCN2c3cc(Cl)ccc3Oc3c(F)cccc3C12
InChIInChI=1S/C21H22ClFN2O3/c1-12(2)27-21(26)24-16-7-4-10-25-17-11-13(22)8-9-18(17)28-20-14(19(16)25)5-3-6-15(20)23/h3,5-6,8-9,11-12,16,19H,4,7,10H2,1-2H3,(H,24,26)
InChIKeyZWPMGXPJRFNFQC-UHFFFAOYSA-N
XLogP5.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.87
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate?
The IUPAC name of propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate (CID 68675555) is propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate.
What is the SMILES notation for propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate?
The canonical SMILES for propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate is CC(C)OC(=O)NC1CCCN2c3cc(Cl)ccc3Oc3c(F)cccc3C12.
What is the InChIKey of propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate?
The InChIKey is ZWPMGXPJRFNFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-12(2)27-21(26)24-16-7-4-10-25-17-11-13(22)8-9-18(17)28-20-14(19(16)25)5-3-6-15(20)23/h3,5-6,8-9,11-12,16,19H,4,7,10H2,1-2H3,(H,24,26).
What are the key properties of propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate?
propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate has a molecular weight of 404.87 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate is sourced from PubChem (CID 68675555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).