(7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide

C22H37N7O3 — CID 118441536

IUPAC(7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
SMILESN[C@H]1CCCCNc2nc(ncc2C(=O)NC2CCOCC2)NCCCCCCNC1=O
InChIInChI=1S/C22H37N7O3/c23-18-7-3-6-10-24-19-17(20(30)28-16-8-13-32-14-9-16)15-27-22(29-19)26-12-5-2-1-4-11-25-21(18)31/h15-16,18H,1-14,23H2,(H,25,31)(H,28,30)(H2,24,26,27,29)/t18-/m0/s1
InChIKeyCXFYRWYGMKPWBO-SFHVURJKSA-N
MW447.58 g/mol
LogP1.40
Rot. Bonds2

About (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide

(7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide (PubChem CID 118441536) has the molecular formula C22H37N7O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide.

Molecular Properties

Compound Name(7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
PubChem CID118441536
Molecular FormulaC22H37N7O3
Molecular Weight447.58 g/mol
Exact Mass447.30
IUPAC Name(7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
SMILESN[C@H]1CCCCNc2nc(ncc2C(=O)NC2CCOCC2)NCCCCCCNC1=O
InChIInChI=1S/C22H37N7O3/c23-18-7-3-6-10-24-19-17(20(30)28-16-8-13-32-14-9-16)15-27-22(29-19)26-12-5-2-1-4-11-25-21(18)31/h15-16,18H,1-14,23H2,(H,25,31)(H,28,30)(H2,24,26,27,29)/t18-/m0/s1
InChIKeyCXFYRWYGMKPWBO-SFHVURJKSA-N
XLogP1.40
TPSA143.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[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-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide?
The IUPAC name of (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide (CID 118441536) is (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide.
What is the SMILES notation for (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide?
The canonical SMILES for (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide is N[C@H]1CCCCNc2nc(ncc2C(=O)NC2CCOCC2)NCCCCCCNC1=O.
What is the InChIKey of (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide?
The InChIKey is CXFYRWYGMKPWBO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H37N7O3/c23-18-7-3-6-10-24-19-17(20(30)28-16-8-13-32-14-9-16)15-27-22(29-19)26-12-5-2-1-4-11-25-21(18)31/h15-16,18H,1-14,23H2,(H,25,31)(H,28,30)(H2,24,26,27,29)/t18-/m0/s1.
What are the key properties of (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide?
(7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 1.40, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-N-(oxan-4-yl)-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide is sourced from PubChem (CID 118441536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).