CID 138610555

C47H45Cl2FN8O7 — CID 138610555

IUPAC—
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H45Cl2FN8O7/c48-25-13-15-30-34(22-25)55-45(65)47(30)38(28-9-6-10-31(49)39(28)50)40(57-46(47)19-3-1-4-20-46)43(63)53-26-14-16-33(52-23-26)41(61)51-21-5-2-12-36(59)54-32-11-7-8-27-29(32)24-58(44(27)64)35-17-18-37(60)56-42(35)62/h6-11,13-16,22-23,35,38,40,57H,1-5,12,17-21,24H2,(H,51,61)(H,53,63)(H,54,59)(H,55,65)(H,56,60,62)/t35?,38-,40+,47+/m0/s1
InChIKeyZTBLUWYNSDVDKY-RKUZKHJWSA-N
MW923.83 g/mol
LogP6.11
Rot. Bonds11

About CID 138610555

CID 138610555 (PubChem CID 138610555) has the molecular formula C47H45Cl2FN8O7 and a molecular weight of 923.83 g/mol.

Molecular Properties

Compound NameCID 138610555
PubChem CID138610555
Molecular FormulaC47H45Cl2FN8O7
Molecular Weight923.83 g/mol
Exact Mass922.28
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H45Cl2FN8O7/c48-25-13-15-30-34(22-25)55-45(65)47(30)38(28-9-6-10-31(49)39(28)50)40(57-46(47)19-3-1-4-20-46)43(63)53-26-14-16-33(52-23-26)41(61)51-21-5-2-12-36(59)54-32-11-7-8-27-29(32)24-58(44(27)64)35-17-18-37(60)56-42(35)62/h6-11,13-16,22-23,35,38,40,57H,1-5,12,17-21,24H2,(H,51,61)(H,53,63)(H,54,59)(H,55,65)(H,56,60,62)/t35?,38-,40+,47+/m0/s1
InChIKeyZTBLUWYNSDVDKY-RKUZKHJWSA-N
XLogP6.11
TPSA207.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.83
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 138610555?
The IUPAC name of CID 138610555 (CID 138610555) is not available.
What is the SMILES notation for CID 138610555?
The canonical SMILES for CID 138610555 is O=C1CCC(N2Cc3c(NC(=O)CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 138610555?
The InChIKey is ZTBLUWYNSDVDKY-RKUZKHJWSA-N. The full InChI is InChI=1S/C47H45Cl2FN8O7/c48-25-13-15-30-34(22-25)55-45(65)47(30)38(28-9-6-10-31(49)39(28)50)40(57-46(47)19-3-1-4-20-46)43(63)53-26-14-16-33(52-23-26)41(61)51-21-5-2-12-36(59)54-32-11-7-8-27-29(32)24-58(44(27)64)35-17-18-37(60)56-42(35)62/h6-11,13-16,22-23,35,38,40,57H,1-5,12,17-21,24H2,(H,51,61)(H,53,63)(H,54,59)(H,55,65)(H,56,60,62)/t35?,38-,40+,47+/m0/s1.
What are the key properties of CID 138610555?
CID 138610555 has a molecular weight of 923.83 g/mol, XLogP of 6.11, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138610555 is sourced from PubChem (CID 138610555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).