CID 176593853

C31H41FN6O6 — CID 176593853

IUPAC—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C31H41FN6O6/c1-18(22-15-19(32)16-36(22)2)43-28-23-27(38(29(39)37(23)3)20-8-12-40-17-20)33-26(34-28)24-21-7-6-10-30(25(21)35-44-24)9-4-5-11-31(30)41-13-14-42-31/h18-20,22H,4-17H2,1-3H3/t18-,19+,20+,22-,30-/m0/s1
InChIKeyNIOSKIREGLFIBU-VNBCYJLRSA-N
MW612.70 g/mol
LogP3.45
Rot. Bonds5

About CID 176593853

CID 176593853 (PubChem CID 176593853) has the molecular formula C31H41FN6O6 and a molecular weight of 612.70 g/mol.

Molecular Properties

Compound NameCID 176593853
PubChem CID176593853
Molecular FormulaC31H41FN6O6
Molecular Weight612.70 g/mol
Exact Mass612.31
IUPAC Name—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C31H41FN6O6/c1-18(22-15-19(32)16-36(22)2)43-28-23-27(38(29(39)37(23)3)20-8-12-40-17-20)33-26(34-28)24-21-7-6-10-30(25(21)35-44-24)9-4-5-11-31(30)41-13-14-42-31/h18-20,22H,4-17H2,1-3H3/t18-,19+,20+,22-,30-/m0/s1
InChIKeyNIOSKIREGLFIBU-VNBCYJLRSA-N
XLogP3.45
TPSA118.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 176593853?
The IUPAC name of CID 176593853 (CID 176593853) is not available.
What is the SMILES notation for CID 176593853?
The canonical SMILES for CID 176593853 is C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of CID 176593853?
The InChIKey is NIOSKIREGLFIBU-VNBCYJLRSA-N. The full InChI is InChI=1S/C31H41FN6O6/c1-18(22-15-19(32)16-36(22)2)43-28-23-27(38(29(39)37(23)3)20-8-12-40-17-20)33-26(34-28)24-21-7-6-10-30(25(21)35-44-24)9-4-5-11-31(30)41-13-14-42-31/h18-20,22H,4-17H2,1-3H3/t18-,19+,20+,22-,30-/m0/s1.
What are the key properties of CID 176593853?
CID 176593853 has a molecular weight of 612.70 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176593853 is sourced from PubChem (CID 176593853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).