13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene

C18H19ClFN5O3S — CID 163196402

IUPAC13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
SMILESCN1Cc2cc(F)ccc2OCCN(S(=O)(=O)CCl)Cc2cnn3ccc1nc23
InChIInChI=1S/C18H19ClFN5O3S/c1-23-10-13-8-15(20)2-3-16(13)28-7-6-24(29(26,27)12-19)11-14-9-21-25-5-4-17(23)22-18(14)25/h2-5,8-9H,6-7,10-12H2,1H3
InChIKeyNTFOOZGBHCLKPT-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.23
Rot. Bonds2

About 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene

13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene (PubChem CID 163196402) has the molecular formula C18H19ClFN5O3S and a molecular weight of 439.90 g/mol. Its IUPAC name is 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene.

Molecular Properties

Compound Name13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
PubChem CID163196402
Molecular FormulaC18H19ClFN5O3S
Molecular Weight439.90 g/mol
Exact Mass439.09
IUPAC Name13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
SMILESCN1Cc2cc(F)ccc2OCCN(S(=O)(=O)CCl)Cc2cnn3ccc1nc23
InChIInChI=1S/C18H19ClFN5O3S/c1-23-10-13-8-15(20)2-3-16(13)28-7-6-24(29(26,27)12-19)11-14-9-21-25-5-4-17(23)22-18(14)25/h2-5,8-9H,6-7,10-12H2,1H3
InChIKeyNTFOOZGBHCLKPT-UHFFFAOYSA-N
XLogP2.23
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The IUPAC name of 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene (CID 163196402) is 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene.
What is the SMILES notation for 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The canonical SMILES for 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene is CN1Cc2cc(F)ccc2OCCN(S(=O)(=O)CCl)Cc2cnn3ccc1nc23.
What is the InChIKey of 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The InChIKey is NTFOOZGBHCLKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5O3S/c1-23-10-13-8-15(20)2-3-16(13)28-7-6-24(29(26,27)12-19)11-14-9-21-25-5-4-17(23)22-18(14)25/h2-5,8-9H,6-7,10-12H2,1H3.
What are the key properties of 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene has a molecular weight of 439.90 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(chloromethylsulfonyl)-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene is sourced from PubChem (CID 163196402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).