CID 162045923

C51H47Cl2FN8O7 — CID 162045923

IUPAC—
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4cn(CCCCC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)cn4)c3C2=O)C(=O)N1
InChIInChI=1S/C51H47Cl2FN8O7/c52-29-15-18-34-37(24-29)58-49(69)51(34)42(33-9-6-10-35(53)43(33)54)44(60-50(51)21-3-1-4-22-50)46(66)57-30-16-13-28(14-17-30)39(63)12-2-5-23-61-26-31(56-27-61)25-55-36-11-7-8-32-41(36)48(68)62(47(32)67)38-19-20-40(64)59-45(38)65/h6-11,13-18,24,26-27,38,42,44,55,60H,1-5,12,19-23,25H2,(H,57,66)(H,58,69)(H,59,64,65)/t38?,42-,44+,51+/m0/s1
InChIKeyYXWPXXVZRKIMLA-HJXCMLDJSA-N
MW973.89 g/mol
LogP7.68
Rot. Bonds13

About CID 162045923

CID 162045923 (PubChem CID 162045923) has the molecular formula C51H47Cl2FN8O7 and a molecular weight of 973.89 g/mol.

Molecular Properties

Compound NameCID 162045923
PubChem CID162045923
Molecular FormulaC51H47Cl2FN8O7
Molecular Weight973.89 g/mol
Exact Mass972.29
IUPAC Name—
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4cn(CCCCC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)cn4)c3C2=O)C(=O)N1
InChIInChI=1S/C51H47Cl2FN8O7/c52-29-15-18-34-37(24-29)58-49(69)51(34)42(33-9-6-10-35(53)43(33)54)44(60-50(51)21-3-1-4-22-50)46(66)57-30-16-13-28(14-17-30)39(63)12-2-5-23-61-26-31(56-27-61)25-55-36-11-7-8-32-41(36)48(68)62(47(32)67)38-19-20-40(64)59-45(38)65/h6-11,13-18,24,26-27,38,42,44,55,60H,1-5,12,19-23,25H2,(H,57,66)(H,58,69)(H,59,64,65)/t38?,42-,44+,51+/m0/s1
InChIKeyYXWPXXVZRKIMLA-HJXCMLDJSA-N
XLogP7.68
TPSA200.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.89
LogP ≤ 57.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide
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CID 167537576
CID 167537576
CID 138611911
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CID 172946225
CID 172946225
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CID 71465717
(S,R,S)-MI-1061
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Frequently Asked Questions

What is the IUPAC name of CID 162045923?
The IUPAC name of CID 162045923 (CID 162045923) is not available.
What is the SMILES notation for CID 162045923?
The canonical SMILES for CID 162045923 is O=C1CCC(N2C(=O)c3cccc(NCc4cn(CCCCC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)cn4)c3C2=O)C(=O)N1.
What is the InChIKey of CID 162045923?
The InChIKey is YXWPXXVZRKIMLA-HJXCMLDJSA-N. The full InChI is InChI=1S/C51H47Cl2FN8O7/c52-29-15-18-34-37(24-29)58-49(69)51(34)42(33-9-6-10-35(53)43(33)54)44(60-50(51)21-3-1-4-22-50)46(66)57-30-16-13-28(14-17-30)39(63)12-2-5-23-61-26-31(56-27-61)25-55-36-11-7-8-32-41(36)48(68)62(47(32)67)38-19-20-40(64)59-45(38)65/h6-11,13-18,24,26-27,38,42,44,55,60H,1-5,12,19-23,25H2,(H,57,66)(H,58,69)(H,59,64,65)/t38?,42-,44+,51+/m0/s1.
What are the key properties of CID 162045923?
CID 162045923 has a molecular weight of 973.89 g/mol, XLogP of 7.68, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162045923 is sourced from PubChem (CID 162045923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).