N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C18H16ClFN4O2 — CID 70169280

IUPACN-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)C[C@H]2COC1
InChIInChI=1S/C18H16ClFN4O2/c19-11-1-4-15(22-7-11)17(25)23-12-2-3-14(20)13(5-12)18-6-10(18)8-26-9-16(21)24-18/h1-5,7,10H,6,8-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
InChIKeyHOPLUAKMYRGQPD-YPMLDQLKSA-N
MW374.80 g/mol
LogP2.73
Rot. Bonds3

About N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 70169280) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID70169280
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC NameN-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)C[C@H]2COC1
InChIInChI=1S/C18H16ClFN4O2/c19-11-1-4-15(22-7-11)17(25)23-12-2-3-14(20)13(5-12)18-6-10(18)8-26-9-16(21)24-18/h1-5,7,10H,6,8-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
InChIKeyHOPLUAKMYRGQPD-YPMLDQLKSA-N
XLogP2.73
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 70169280) is N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)C[C@H]2COC1.
What is the InChIKey of N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is HOPLUAKMYRGQPD-YPMLDQLKSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c19-11-1-4-15(22-7-11)17(25)23-12-2-3-14(20)13(5-12)18-6-10(18)8-26-9-16(21)24-18/h1-5,7,10H,6,8-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1.
What are the key properties of N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 374.80 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,7R)-3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 70169280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).