(17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene

C25H31F3N5O2P — CID 176737720

IUPAC(17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene
SMILESCP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCOCCC2
InChIInChI=1S/C25H31F3N5O2P/c1-36(2,34)23-15-4-3-10-35-11-9-29-16-6-7-17(12-16)32-24-31-14-20(25(26,27)28)21(33-24)19-13-30-22(23)18(19)8-5-15/h5,8,13-14,16-17,29-30H,3-4,6-7,9-12H2,1-2H3,(H,31,32,33)/t16-,17-/m0/s1
InChIKeyOWNVUFKJINVNCD-IRXDYDNUSA-N
MW521.52 g/mol
LogP4.78
Rot. Bonds1

About (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene

(17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene (PubChem CID 176737720) has the molecular formula C25H31F3N5O2P and a molecular weight of 521.52 g/mol. Its IUPAC name is (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene.

Molecular Properties

Compound Name(17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene
PubChem CID176737720
Molecular FormulaC25H31F3N5O2P
Molecular Weight521.52 g/mol
Exact Mass521.22
IUPAC Name(17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene
SMILESCP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCOCCC2
InChIInChI=1S/C25H31F3N5O2P/c1-36(2,34)23-15-4-3-10-35-11-9-29-16-6-7-17(12-16)32-24-31-14-20(25(26,27)28)21(33-24)19-13-30-22(23)18(19)8-5-15/h5,8,13-14,16-17,29-30H,3-4,6-7,9-12H2,1-2H3,(H,31,32,33)/t16-,17-/m0/s1
InChIKeyOWNVUFKJINVNCD-IRXDYDNUSA-N
XLogP4.78
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene?
The IUPAC name of (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene (CID 176737720) is (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene.
What is the SMILES notation for (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene?
The canonical SMILES for (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene is CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCOCCC2.
What is the InChIKey of (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene?
The InChIKey is OWNVUFKJINVNCD-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H31F3N5O2P/c1-36(2,34)23-15-4-3-10-35-11-9-29-16-6-7-17(12-16)32-24-31-14-20(25(26,27)28)21(33-24)19-13-30-22(23)18(19)8-5-15/h5,8,13-14,16-17,29-30H,3-4,6-7,9-12H2,1-2H3,(H,31,32,33)/t16-,17-/m0/s1.
What are the key properties of (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene?
(17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene has a molecular weight of 521.52 g/mol, XLogP of 4.78, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene is sourced from PubChem (CID 176737720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).