N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide

C22H29ClN2O6 — CID 86714800

IUPACN-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide
SMILESO=C(C[C@@H]1C[C@H](O)[C@@H](O)CCC(=O)OC[C@@H]2CCCN2C1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN2O6/c23-16-5-3-14(4-6-16)12-24-20(28)11-15-10-19(27)18(26)7-8-21(29)31-13-17-2-1-9-25(17)22(15)30/h3-6,15,17-19,26-27H,1-2,7-13H2,(H,24,28)/t15-,17-,18-,19-/m0/s1
InChIKeySUOWFBDUHCRZDA-WNHJNPCNSA-N
MW452.94 g/mol
LogP1.40
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide (PubChem CID 86714800) has the molecular formula C22H29ClN2O6 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide
PubChem CID86714800
Molecular FormulaC22H29ClN2O6
Molecular Weight452.94 g/mol
Exact Mass452.17
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide
SMILESO=C(C[C@@H]1C[C@H](O)[C@@H](O)CCC(=O)OC[C@@H]2CCCN2C1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN2O6/c23-16-5-3-14(4-6-16)12-24-20(28)11-15-10-19(27)18(26)7-8-21(29)31-13-17-2-1-9-25(17)22(15)30/h3-6,15,17-19,26-27H,1-2,7-13H2,(H,24,28)/t15-,17-,18-,19-/m0/s1
InChIKeySUOWFBDUHCRZDA-WNHJNPCNSA-N
XLogP1.40
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide (CID 86714800) is N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide is O=C(C[C@@H]1C[C@H](O)[C@@H](O)CCC(=O)OC[C@@H]2CCCN2C1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide?
The InChIKey is SUOWFBDUHCRZDA-WNHJNPCNSA-N. The full InChI is InChI=1S/C22H29ClN2O6/c23-16-5-3-14(4-6-16)12-24-20(28)11-15-10-19(27)18(26)7-8-21(29)31-13-17-2-1-9-25(17)22(15)30/h3-6,15,17-19,26-27H,1-2,7-13H2,(H,24,28)/t15-,17-,18-,19-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide has a molecular weight of 452.94 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide is sourced from PubChem (CID 86714800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).