(17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one

C27H32F5N6O2P — CID 176733151

IUPAC(17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
SMILESCN1CC(F)(F)CCN(C)[C@@H]2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIInChI=1S/C27H32F5N6O2P/c1-37-10-9-26(28,29)14-38(2)24(39)18-8-7-17-19(12-33-22(17)23(18)41(3,4)40)21-20(27(30,31)32)13-34-25(36-21)35-15-5-6-16(37)11-15/h7-8,12-13,15-16,33H,5-6,9-11,14H2,1-4H3,(H,34,35,36)/t15-,16-/m1/s1
InChIKeyXDSHGIGIKRXBCF-HZPDHXFCSA-N
MW598.56 g/mol
LogP5.27
Rot. Bonds1

About (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one

(17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one (PubChem CID 176733151) has the molecular formula C27H32F5N6O2P and a molecular weight of 598.56 g/mol. Its IUPAC name is (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one.

Molecular Properties

Compound Name(17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
PubChem CID176733151
Molecular FormulaC27H32F5N6O2P
Molecular Weight598.56 g/mol
Exact Mass598.22
IUPAC Name(17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
SMILESCN1CC(F)(F)CCN(C)[C@@H]2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIInChI=1S/C27H32F5N6O2P/c1-37-10-9-26(28,29)14-38(2)24(39)18-8-7-17-19(12-33-22(17)23(18)41(3,4)40)21-20(27(30,31)32)13-34-25(36-21)35-15-5-6-16(37)11-15/h7-8,12-13,15-16,33H,5-6,9-11,14H2,1-4H3,(H,34,35,36)/t15-,16-/m1/s1
InChIKeyXDSHGIGIKRXBCF-HZPDHXFCSA-N
XLogP5.27
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one?
The IUPAC name of (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one (CID 176733151) is (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one.
What is the SMILES notation for (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one?
The canonical SMILES for (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one is CN1CC(F)(F)CCN(C)[C@@H]2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O.
What is the InChIKey of (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one?
The InChIKey is XDSHGIGIKRXBCF-HZPDHXFCSA-N. The full InChI is InChI=1S/C27H32F5N6O2P/c1-37-10-9-26(28,29)14-38(2)24(39)18-8-7-17-19(12-33-22(17)23(18)41(3,4)40)21-20(27(30,31)32)13-34-25(36-21)35-15-5-6-16(37)11-15/h7-8,12-13,15-16,33H,5-6,9-11,14H2,1-4H3,(H,34,35,36)/t15-,16-/m1/s1.
What are the key properties of (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one?
(17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one has a molecular weight of 598.56 g/mol, XLogP of 5.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one is sourced from PubChem (CID 176733151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).