CID 170673400

C51H52Cl2FN7O7 — CID 170673400

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)c21
InChIInChI=1S/C51H52Cl2FN7O7/c1-59-44-29(8-5-12-38(44)61(49(59)67)39-19-20-40(62)57-45(39)63)9-7-27-68-33-21-25-60(26-22-33)47(65)30-13-16-32(17-14-30)55-46(64)43-41(34-10-6-11-36(53)42(34)54)51(50(58-43)23-3-2-4-24-50)35-18-15-31(52)28-37(35)56-48(51)66/h5-6,8,10-18,28,33,39,41,43,58H,2-4,7,9,19-27H2,1H3,(H,55,64)(H,56,66)(H,57,62,63)/t39?,41-,43+,51+/m0/s1
InChIKeyAWWHRWLRISMJTG-HGPNGKMDSA-N
MW964.92 g/mol
LogP7.30
Rot. Bonds10

About CID 170673400

CID 170673400 (PubChem CID 170673400) has the molecular formula C51H52Cl2FN7O7 and a molecular weight of 964.92 g/mol.

Molecular Properties

Compound NameCID 170673400
PubChem CID170673400
Molecular FormulaC51H52Cl2FN7O7
Molecular Weight964.92 g/mol
Exact Mass963.33
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)c21
InChIInChI=1S/C51H52Cl2FN7O7/c1-59-44-29(8-5-12-38(44)61(49(59)67)39-19-20-40(62)57-45(39)63)9-7-27-68-33-21-25-60(26-22-33)47(65)30-13-16-32(17-14-30)55-46(64)43-41(34-10-6-11-36(53)42(34)54)51(50(58-43)23-3-2-4-24-50)35-18-15-31(52)28-37(35)56-48(51)66/h5-6,8,10-18,28,33,39,41,43,58H,2-4,7,9,19-27H2,1H3,(H,55,64)(H,56,66)(H,57,62,63)/t39?,41-,43+,51+/m0/s1
InChIKeyAWWHRWLRISMJTG-HGPNGKMDSA-N
XLogP7.30
TPSA172.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.92
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 170673546
CID 170673546
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CID 156860945
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CID 156861014
CID 156861014
CID 176612218
CID 176612218
(S,R,S)-MI-1061
CID 71020672
CID 71465717
CID 71465717
CID 156860594
CID 156860594
CID 139600332
CID 139600332
CID 170673520
CID 170673520
CID 176612274
CID 176612274

Frequently Asked Questions

What is the IUPAC name of CID 170673400?
The IUPAC name of CID 170673400 (CID 170673400) is not available.
What is the SMILES notation for CID 170673400?
The canonical SMILES for CID 170673400 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)c21.
What is the InChIKey of CID 170673400?
The InChIKey is AWWHRWLRISMJTG-HGPNGKMDSA-N. The full InChI is InChI=1S/C51H52Cl2FN7O7/c1-59-44-29(8-5-12-38(44)61(49(59)67)39-19-20-40(62)57-45(39)63)9-7-27-68-33-21-25-60(26-22-33)47(65)30-13-16-32(17-14-30)55-46(64)43-41(34-10-6-11-36(53)42(34)54)51(50(58-43)23-3-2-4-24-50)35-18-15-31(52)28-37(35)56-48(51)66/h5-6,8,10-18,28,33,39,41,43,58H,2-4,7,9,19-27H2,1H3,(H,55,64)(H,56,66)(H,57,62,63)/t39?,41-,43+,51+/m0/s1.
What are the key properties of CID 170673400?
CID 170673400 has a molecular weight of 964.92 g/mol, XLogP of 7.30, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170673400 is sourced from PubChem (CID 170673400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).