5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide

C22H28ClN3O3 — CID 146395363

IUPAC5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
SMILESO=C(NC1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34)c1cc(Cl)ccc1O
InChIInChI=1S/C22H28ClN3O3/c23-14-5-8-19(27)16(11-14)21(28)24-17-6-7-18-15-4-2-10-25-9-1-3-13(20(15)25)12-26(18)22(17)29/h5,8,11,13,15,17-18,20,27H,1-4,6-7,9-10,12H2,(H,24,28)/t13-,15+,17?,18+,20-/m0/s1
InChIKeyAMONDRVWKVSLGI-COOIBOSXSA-N
MW417.94 g/mol
LogP2.64
Rot. Bonds2

About 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide

5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide (PubChem CID 146395363) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
PubChem CID146395363
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
SMILESO=C(NC1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34)c1cc(Cl)ccc1O
InChIInChI=1S/C22H28ClN3O3/c23-14-5-8-19(27)16(11-14)21(28)24-17-6-7-18-15-4-2-10-25-9-1-3-13(20(15)25)12-26(18)22(17)29/h5,8,11,13,15,17-18,20,27H,1-4,6-7,9-10,12H2,(H,24,28)/t13-,15+,17?,18+,20-/m0/s1
InChIKeyAMONDRVWKVSLGI-COOIBOSXSA-N
XLogP2.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide with MolForge

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Related Compounds

2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
CID 146395359
5-chloro-2-hydroxy-N-(2-oxooxolan-3-yl)benzamide
CID 43824572
5-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 54588954
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 65321114
5-chloro-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide
CID 164939975
5-chloro-2-hydroxy-N-pyrrolidin-3-ylbenzamide
CID 62379160
(1R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 122130813
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-hydroxybenzamide
CID 78986282
5-chloro-2-hydroxy-N-(2-methoxycyclopentyl)benzamide
CID 62087187
5-chloro-N-cyclopent-3-en-1-yl-2-hydroxybenzamide
CID 115696810
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-chloro-2-hydroxybenzamide
CID 134047749

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide?
The IUPAC name of 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide (CID 146395363) is 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide.
What is the SMILES notation for 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide?
The canonical SMILES for 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide is O=C(NC1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34)c1cc(Cl)ccc1O.
What is the InChIKey of 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide?
The InChIKey is AMONDRVWKVSLGI-COOIBOSXSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c23-14-5-8-19(27)16(11-14)21(28)24-17-6-7-18-15-4-2-10-25-9-1-3-13(20(15)25)12-26(18)22(17)29/h5,8,11,13,15,17-18,20,27H,1-4,6-7,9-10,12H2,(H,24,28)/t13-,15+,17?,18+,20-/m0/s1.
What are the key properties of 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide?
5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide has a molecular weight of 417.94 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide is sourced from PubChem (CID 146395363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).