CID 156860945

C50H48Cl2FN7O5 — CID 156860945

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(Cc4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)cc21
InChIInChI=1S/C50H48Cl2FN7O5/c1-58-40-26-30(12-17-38(40)60(48(58)65)39-18-19-41(61)56-45(39)62)9-8-29-20-24-59(25-21-29)28-31-10-14-33(15-11-31)54-46(63)44-42(34-6-5-7-36(52)43(34)53)50(49(57-44)22-3-2-4-23-49)35-16-13-32(51)27-37(35)55-47(50)64/h5-7,10-17,26-27,29,39,42,44,57H,2-4,18-25,28H2,1H3,(H,54,63)(H,55,64)(H,56,61,62)/t39?,42-,44+,50+/m0/s1
InChIKeyBBHXHJNYTBLNBB-LEPZCLGRSA-N
MW916.88 g/mol
LogP7.31
Rot. Bonds6

About CID 156860945

CID 156860945 (PubChem CID 156860945) has the molecular formula C50H48Cl2FN7O5 and a molecular weight of 916.88 g/mol.

Molecular Properties

Compound NameCID 156860945
PubChem CID156860945
Molecular FormulaC50H48Cl2FN7O5
Molecular Weight916.88 g/mol
Exact Mass915.31
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(Cc4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)cc21
InChIInChI=1S/C50H48Cl2FN7O5/c1-58-40-26-30(12-17-38(40)60(48(58)65)39-18-19-41(61)56-45(39)62)9-8-29-20-24-59(25-21-29)28-31-10-14-33(15-11-31)54-46(63)44-42(34-6-5-7-36(52)43(34)53)50(49(57-44)22-3-2-4-23-49)35-16-13-32(51)27-37(35)55-47(50)64/h5-7,10-17,26-27,29,39,42,44,57H,2-4,18-25,28H2,1H3,(H,54,63)(H,55,64)(H,56,61,62)/t39?,42-,44+,50+/m0/s1
InChIKeyBBHXHJNYTBLNBB-LEPZCLGRSA-N
XLogP7.31
TPSA146.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.88
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156860945?
The IUPAC name of CID 156860945 (CID 156860945) is not available.
What is the SMILES notation for CID 156860945?
The canonical SMILES for CID 156860945 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(Cc4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)cc21.
What is the InChIKey of CID 156860945?
The InChIKey is BBHXHJNYTBLNBB-LEPZCLGRSA-N. The full InChI is InChI=1S/C50H48Cl2FN7O5/c1-58-40-26-30(12-17-38(40)60(48(58)65)39-18-19-41(61)56-45(39)62)9-8-29-20-24-59(25-21-29)28-31-10-14-33(15-11-31)54-46(63)44-42(34-6-5-7-36(52)43(34)53)50(49(57-44)22-3-2-4-23-49)35-16-13-32(51)27-37(35)55-47(50)64/h5-7,10-17,26-27,29,39,42,44,57H,2-4,18-25,28H2,1H3,(H,54,63)(H,55,64)(H,56,61,62)/t39?,42-,44+,50+/m0/s1.
What are the key properties of CID 156860945?
CID 156860945 has a molecular weight of 916.88 g/mol, XLogP of 7.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156860945 is sourced from PubChem (CID 156860945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).