CID 89051276

C46H48Cl2FN7O3 — CID 89051276

IUPAC—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(c3ncn[nH]3)CC1)[C@H](c1ccnc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C46H48Cl2FN7O3/c1-44(2)20-22-45(23-21-44)46(33-18-15-30(47)25-34(33)54-43(46)59)35(32-19-24-50-40(48)36(32)49)38(42(58)53-31-16-13-29(14-17-31)41-51-26-52-55-41)56(45)37(27-9-5-3-6-10-27)39(57)28-11-7-4-8-12-28/h3-12,15,18-19,24-26,29,31,35,37-39,57H,13-14,16-17,20-23H2,1-2H3,(H,53,58)(H,54,59)(H,51,52,55)/t29?,31?,35-,37+,38+,39-,46-/m0/s1
InChIKeyRSIOXUWFCJJQMG-WQTCTSOKSA-N
MW836.84 g/mol
LogP8.96
Rot. Bonds8

About CID 89051276

CID 89051276 (PubChem CID 89051276) has the molecular formula C46H48Cl2FN7O3 and a molecular weight of 836.84 g/mol.

Molecular Properties

Compound NameCID 89051276
PubChem CID89051276
Molecular FormulaC46H48Cl2FN7O3
Molecular Weight836.84 g/mol
Exact Mass835.32
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(c3ncn[nH]3)CC1)[C@H](c1ccnc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C46H48Cl2FN7O3/c1-44(2)20-22-45(23-21-44)46(33-18-15-30(47)25-34(33)54-43(46)59)35(32-19-24-50-40(48)36(32)49)38(42(58)53-31-16-13-29(14-17-31)41-51-26-52-55-41)56(45)37(27-9-5-3-6-10-27)39(57)28-11-7-4-8-12-28/h3-12,15,18-19,24-26,29,31,35,37-39,57H,13-14,16-17,20-23H2,1-2H3,(H,53,58)(H,54,59)(H,51,52,55)/t29?,31?,35-,37+,38+,39-,46-/m0/s1
InChIKeyRSIOXUWFCJJQMG-WQTCTSOKSA-N
XLogP8.96
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.84
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 89051268
CID 172801387
CID 172801387
CID 134289663
CID 134289663
CID 70871698
CID 70871698
CID 89051558
CID 89051558
CID 90107930
CID 90107930
CID 89051605
CID 89051605
CID 70871870
CID 70871870
CID 88931753
CID 88931753
CID 134289670
CID 134289670
LFFDLEZMJHUWFX-SAIQOWAYSA-N
CID 86672599
Milademetan HCl
CID 89051342

Frequently Asked Questions

What is the IUPAC name of CID 89051276?
The IUPAC name of CID 89051276 (CID 89051276) is not available.
What is the SMILES notation for CID 89051276?
The canonical SMILES for CID 89051276 is CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(c3ncn[nH]3)CC1)[C@H](c1ccnc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 89051276?
The InChIKey is RSIOXUWFCJJQMG-WQTCTSOKSA-N. The full InChI is InChI=1S/C46H48Cl2FN7O3/c1-44(2)20-22-45(23-21-44)46(33-18-15-30(47)25-34(33)54-43(46)59)35(32-19-24-50-40(48)36(32)49)38(42(58)53-31-16-13-29(14-17-31)41-51-26-52-55-41)56(45)37(27-9-5-3-6-10-27)39(57)28-11-7-4-8-12-28/h3-12,15,18-19,24-26,29,31,35,37-39,57H,13-14,16-17,20-23H2,1-2H3,(H,53,58)(H,54,59)(H,51,52,55)/t29?,31?,35-,37+,38+,39-,46-/m0/s1.
What are the key properties of CID 89051276?
CID 89051276 has a molecular weight of 836.84 g/mol, XLogP of 8.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051276 is sourced from PubChem (CID 89051276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).