N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide

C23H21FN4O2 — CID 166629152

IUPACN-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
SMILESO=C(NCCN1CC[C@H](F)C1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIInChI=1S/C23H21FN4O2/c24-16-9-12-27(14-16)13-10-25-22(29)19-6-3-11-28-21(19)26-20-17-5-2-1-4-15(17)7-8-18(20)23(28)30/h1-8,11,16H,9-10,12-14H2,(H,25,29)/t16-/m0/s1
InChIKeyUKBANDWMPUTQLM-INIZCTEOSA-N
MW404.45 g/mol
LogP2.77
Rot. Bonds4

About N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide

N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide (PubChem CID 166629152) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
PubChem CID166629152
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC NameN-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
SMILESO=C(NCCN1CC[C@H](F)C1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIInChI=1S/C23H21FN4O2/c24-16-9-12-27(14-16)13-10-25-22(29)19-6-3-11-28-21(19)26-20-17-5-2-1-4-15(17)7-8-18(20)23(28)30/h1-8,11,16H,9-10,12-14H2,(H,25,29)/t16-/m0/s1
InChIKeyUKBANDWMPUTQLM-INIZCTEOSA-N
XLogP2.77
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide?
The IUPAC name of N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide (CID 166629152) is N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide is O=C(NCCN1CC[C@H](F)C1)c1cccn2c(=O)c3ccc4ccccc4c3nc12.
What is the InChIKey of N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide?
The InChIKey is UKBANDWMPUTQLM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-16-9-12-27(14-16)13-10-25-22(29)19-6-3-11-28-21(19)26-20-17-5-2-1-4-15(17)7-8-18(20)23(28)30/h1-8,11,16H,9-10,12-14H2,(H,25,29)/t16-/m0/s1.
What are the key properties of N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide?
N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide is sourced from PubChem (CID 166629152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).