(4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione

C22H34FN5O3 — CID 143642923

IUPAC(4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
SMILESC=C1CN[C@@H](C)COc2c(F)cccc2CCCNC(=O)C(CN(C)C)NC(=O)CN1
InChIInChI=1S/C22H34FN5O3/c1-15-11-25-16(2)14-31-21-17(7-5-9-18(21)23)8-6-10-24-22(30)19(13-28(3)4)27-20(29)12-26-15/h5,7,9,16,19,25-26H,1,6,8,10-14H2,2-4H3,(H,24,30)(H,27,29)/t16-,19?/m0/s1
InChIKeyOVGFOHJSYJQEAT-UCFFOFKASA-N
MW435.54 g/mol
LogP0.39
Rot. Bonds2

About (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione

(4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione (PubChem CID 143642923) has the molecular formula C22H34FN5O3 and a molecular weight of 435.54 g/mol. Its IUPAC name is (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione.

Molecular Properties

Compound Name(4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
PubChem CID143642923
Molecular FormulaC22H34FN5O3
Molecular Weight435.54 g/mol
Exact Mass435.26
IUPAC Name(4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
SMILESC=C1CN[C@@H](C)COc2c(F)cccc2CCCNC(=O)C(CN(C)C)NC(=O)CN1
InChIInChI=1S/C22H34FN5O3/c1-15-11-25-16(2)14-31-21-17(7-5-9-18(21)23)8-6-10-24-22(30)19(13-28(3)4)27-20(29)12-26-15/h5,7,9,16,19,25-26H,1,6,8,10-14H2,2-4H3,(H,24,30)(H,27,29)/t16-,19?/m0/s1
InChIKeyOVGFOHJSYJQEAT-UCFFOFKASA-N
XLogP0.39
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione?
The IUPAC name of (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione (CID 143642923) is (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione.
What is the SMILES notation for (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione?
The canonical SMILES for (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione is C=C1CN[C@@H](C)COc2c(F)cccc2CCCNC(=O)C(CN(C)C)NC(=O)CN1.
What is the InChIKey of (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione?
The InChIKey is OVGFOHJSYJQEAT-UCFFOFKASA-N. The full InChI is InChI=1S/C22H34FN5O3/c1-15-11-25-16(2)14-31-21-17(7-5-9-18(21)23)8-6-10-24-22(30)19(13-28(3)4)27-20(29)12-26-15/h5,7,9,16,19,25-26H,1,6,8,10-14H2,2-4H3,(H,24,30)(H,27,29)/t16-,19?/m0/s1.
What are the key properties of (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione?
(4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione has a molecular weight of 435.54 g/mol, XLogP of 0.39, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione is sourced from PubChem (CID 143642923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).