CID 131986870

C50H48Cl2FN9O6 — CID 131986870

IUPAC—
SMILESO=C1CCC(N2Cc3c(NCc4cn(CCCNC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)cn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C50H48Cl2FN9O6/c51-29-13-16-35-38(23-29)58-48(68)50(35)41(33-8-4-9-36(52)42(33)53)43(60-49(50)19-2-1-3-20-49)46(66)57-30-14-11-28(12-15-30)44(64)54-21-6-22-61-25-31(56-27-61)24-55-37-10-5-7-32-34(37)26-62(47(32)67)39-17-18-40(63)59-45(39)65/h4-5,7-16,23,25,27,39,41,43,55,60H,1-3,6,17-22,24,26H2,(H,54,64)(H,57,66)(H,58,68)(H,59,63,65)/t39?,41-,43+,50+/m0/s1
InChIKeyUCHZIUFNNWMUBH-OIWJGSGISA-N
MW960.89 g/mol
LogP6.81
Rot. Bonds12

About CID 131986870

CID 131986870 (PubChem CID 131986870) has the molecular formula C50H48Cl2FN9O6 and a molecular weight of 960.89 g/mol.

Molecular Properties

Compound NameCID 131986870
PubChem CID131986870
Molecular FormulaC50H48Cl2FN9O6
Molecular Weight960.89 g/mol
Exact Mass959.31
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(NCc4cn(CCCNC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)cn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C50H48Cl2FN9O6/c51-29-13-16-35-38(23-29)58-48(68)50(35)41(33-8-4-9-36(52)42(33)53)43(60-49(50)19-2-1-3-20-49)46(66)57-30-14-11-28(12-15-30)44(64)54-21-6-22-61-25-31(56-27-61)24-55-37-10-5-7-32-34(37)26-62(47(32)67)39-17-18-40(63)59-45(39)65/h4-5,7-16,23,25,27,39,41,43,55,60H,1-3,6,17-22,24,26H2,(H,54,64)(H,57,66)(H,58,68)(H,59,63,65)/t39?,41-,43+,50+/m0/s1
InChIKeyUCHZIUFNNWMUBH-OIWJGSGISA-N
XLogP6.81
TPSA195.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.89
LogP ≤ 56.81
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of CID 131986870?
The IUPAC name of CID 131986870 (CID 131986870) is not available.
What is the SMILES notation for CID 131986870?
The canonical SMILES for CID 131986870 is O=C1CCC(N2Cc3c(NCc4cn(CCCNC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)cn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 131986870?
The InChIKey is UCHZIUFNNWMUBH-OIWJGSGISA-N. The full InChI is InChI=1S/C50H48Cl2FN9O6/c51-29-13-16-35-38(23-29)58-48(68)50(35)41(33-8-4-9-36(52)42(33)53)43(60-49(50)19-2-1-3-20-49)46(66)57-30-14-11-28(12-15-30)44(64)54-21-6-22-61-25-31(56-27-61)24-55-37-10-5-7-32-34(37)26-62(47(32)67)39-17-18-40(63)59-45(39)65/h4-5,7-16,23,25,27,39,41,43,55,60H,1-3,6,17-22,24,26H2,(H,54,64)(H,57,66)(H,58,68)(H,59,63,65)/t39?,41-,43+,50+/m0/s1.
What are the key properties of CID 131986870?
CID 131986870 has a molecular weight of 960.89 g/mol, XLogP of 6.81, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131986870 is sourced from PubChem (CID 131986870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).