5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

C18H16ClFN4O2 — CID 118265547

IUPAC5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2ccc3ncc1cn23
InChIInChI=1S/C18H16ClFN4O2/c1-23-10-12-15(4-2-13(20)17(12)19)26-7-6-21-18(25)14-3-5-16-22-8-11(23)9-24(14)16/h2-5,8-9H,6-7,10H2,1H3,(H,21,25)
InChIKeySORZGHDFMRRKQV-UHFFFAOYSA-N
MW374.80 g/mol
LogP2.89
Rot. Bonds

About 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 118265547) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID118265547
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2ccc3ncc1cn23
InChIInChI=1S/C18H16ClFN4O2/c1-23-10-12-15(4-2-13(20)17(12)19)26-7-6-21-18(25)14-3-5-16-22-8-11(23)9-24(14)16/h2-5,8-9H,6-7,10H2,1H3,(H,21,25)
InChIKeySORZGHDFMRRKQV-UHFFFAOYSA-N
XLogP2.89
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (CID 118265547) is 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is CN1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2ccc3ncc1cn23.
What is the InChIKey of 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is SORZGHDFMRRKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-23-10-12-15(4-2-13(20)17(12)19)26-7-6-21-18(25)14-3-5-16-22-8-11(23)9-24(14)16/h2-5,8-9H,6-7,10H2,1H3,(H,21,25).
What are the key properties of 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 374.80 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,19,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 118265547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).