(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide

C24H33FN6O3 — CID 118439961

IUPAC(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
SMILESN[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCOC1=O
InChIInChI=1S/C24H33FN6O3/c25-18-10-8-17(9-11-18)15-29-22(32)19-16-30-24-28-13-4-1-2-6-14-34-23(33)20(26)7-3-5-12-27-21(19)31-24/h8-11,16,20H,1-7,12-15,26H2,(H,29,32)(H2,27,28,30,31)/t20-/m0/s1
InChIKeySRUKJTQFIPBZBK-FQEVSTJZSA-N
MW472.57 g/mol
LogP2.98
Rot. Bonds3

About (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide

(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide (PubChem CID 118439961) has the molecular formula C24H33FN6O3 and a molecular weight of 472.57 g/mol. Its IUPAC name is (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide.

Molecular Properties

Compound Name(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
PubChem CID118439961
Molecular FormulaC24H33FN6O3
Molecular Weight472.57 g/mol
Exact Mass472.26
IUPAC Name(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
SMILESN[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCOC1=O
InChIInChI=1S/C24H33FN6O3/c25-18-10-8-17(9-11-18)15-29-22(32)19-16-30-24-28-13-4-1-2-6-14-34-23(33)20(26)7-3-5-12-27-21(19)31-24/h8-11,16,20H,1-7,12-15,26H2,(H,29,32)(H2,27,28,30,31)/t20-/m0/s1
InChIKeySRUKJTQFIPBZBK-FQEVSTJZSA-N
XLogP2.98
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide?
The IUPAC name of (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide (CID 118439961) is (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide.
What is the SMILES notation for (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide?
The canonical SMILES for (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide is N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCOC1=O.
What is the InChIKey of (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide?
The InChIKey is SRUKJTQFIPBZBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33FN6O3/c25-18-10-8-17(9-11-18)15-29-22(32)19-16-30-24-28-13-4-1-2-6-14-34-23(33)20(26)7-3-5-12-27-21(19)31-24/h8-11,16,20H,1-7,12-15,26H2,(H,29,32)(H2,27,28,30,31)/t20-/m0/s1.
What are the key properties of (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide?
(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide is sourced from PubChem (CID 118439961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).