13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid

C27H24F3N2O5P — CID 46217089

IUPAC13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=P1(NC[C@@H]2CCCN2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C25H23N2O3P.C2HF3O2/c28-31(27-16-19-8-5-15-26-19)29-22-13-11-17-6-1-3-9-20(17)24(22)25-21-10-4-2-7-18(21)12-14-23(25)30-31;3-2(4,5)1(6)7/h1-4,6-7,9-14,19,26H,5,8,15-16H2,(H,27,28);(H,6,7)/t19-;/m0./s1
InChIKeyDSDPOFKQKSPITQ-FYZYNONXSA-N
MW544.47 g/mol
LogP6.51
Rot. Bonds3

About 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid

13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid (PubChem CID 46217089) has the molecular formula C27H24F3N2O5P and a molecular weight of 544.47 g/mol. Its IUPAC name is 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
PubChem CID46217089
Molecular FormulaC27H24F3N2O5P
Molecular Weight544.47 g/mol
Exact Mass544.14
IUPAC Name13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=P1(NC[C@@H]2CCCN2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C25H23N2O3P.C2HF3O2/c28-31(27-16-19-8-5-15-26-19)29-22-13-11-17-6-1-3-9-20(17)24(22)25-21-10-4-2-7-18(21)12-14-23(25)30-31;3-2(4,5)1(6)7/h1-4,6-7,9-14,19,26H,5,8,15-16H2,(H,27,28);(H,6,7)/t19-;/m0./s1
InChIKeyDSDPOFKQKSPITQ-FYZYNONXSA-N
XLogP6.51
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.47
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid (CID 46217089) is 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=P1(NC[C@@H]2CCCN2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DSDPOFKQKSPITQ-FYZYNONXSA-N. The full InChI is InChI=1S/C25H23N2O3P.C2HF3O2/c28-31(27-16-19-8-5-15-26-19)29-22-13-11-17-6-1-3-9-20(17)24(22)25-21-10-4-2-7-18(21)12-14-23(25)30-31;3-2(4,5)1(6)7/h1-4,6-7,9-14,19,26H,5,8,15-16H2,(H,27,28);(H,6,7)/t19-;/m0./s1.
What are the key properties of 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid?
13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid has a molecular weight of 544.47 g/mol, XLogP of 6.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46217089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).