10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one

C33H57F2N7O4 — CID 174019181

IUPAC10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one
SMILESCC(C)C1NCCC2C3OC(CN(C)C)OC3COC3CCCC(F)C3C3NC4C(CC3F)C(N3CCNC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C33H57F2N7O4/c1-17(2)27-29-19(9-10-37-27)30-24(45-25(46-30)15-40(4)5)16-44-23-8-6-7-21(34)26(23)28-22(35)13-20-31(41-12-11-36-14-18(41)3)39-33(43)42(29)32(20)38-28/h17-32,36-38H,6-16H2,1-5H3,(H,39,43)/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?/m0/s1
InChIKeyREURVVVGFWFSPB-MZHSUTSCSA-N
MW653.86 g/mol
LogP1.49
Rot. Bonds4

About 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one

10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one (PubChem CID 174019181) has the molecular formula C33H57F2N7O4 and a molecular weight of 653.86 g/mol. Its IUPAC name is 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one.

Molecular Properties

Compound Name10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one
PubChem CID174019181
Molecular FormulaC33H57F2N7O4
Molecular Weight653.86 g/mol
Exact Mass653.44
IUPAC Name10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one
SMILESCC(C)C1NCCC2C3OC(CN(C)C)OC3COC3CCCC(F)C3C3NC4C(CC3F)C(N3CCNC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C33H57F2N7O4/c1-17(2)27-29-19(9-10-37-27)30-24(45-25(46-30)15-40(4)5)16-44-23-8-6-7-21(34)26(23)28-22(35)13-20-31(41-12-11-36-14-18(41)3)39-33(43)42(29)32(20)38-28/h17-32,36-38H,6-16H2,1-5H3,(H,39,43)/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?/m0/s1
InChIKeyREURVVVGFWFSPB-MZHSUTSCSA-N
XLogP1.49
TPSA102.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.86
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one?
The IUPAC name of 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one (CID 174019181) is 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one.
What is the SMILES notation for 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one?
The canonical SMILES for 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one is CC(C)C1NCCC2C3OC(CN(C)C)OC3COC3CCCC(F)C3C3NC4C(CC3F)C(N3CCNC[C@@H]3C)NC(=O)N4C21.
What is the InChIKey of 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one?
The InChIKey is REURVVVGFWFSPB-MZHSUTSCSA-N. The full InChI is InChI=1S/C33H57F2N7O4/c1-17(2)27-29-19(9-10-37-27)30-24(45-25(46-30)15-40(4)5)16-44-23-8-6-7-21(34)26(23)28-22(35)13-20-31(41-12-11-36-14-18(41)3)39-33(43)42(29)32(20)38-28/h17-32,36-38H,6-16H2,1-5H3,(H,39,43)/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?/m0/s1.
What are the key properties of 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one?
10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one has a molecular weight of 653.86 g/mol, XLogP of 1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(dimethylamino)methyl]-19,22-difluoro-25-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-9,11,14-trioxa-1,4,26,29-tetrazahexacyclo[19.6.2.02,7.08,12.015,20.024,28]nonacosan-27-one is sourced from PubChem (CID 174019181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).