4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid

C22H24FN3O4 — CID 67280657

IUPAC4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid
SMILESO=C(N[C@H]1c2cc(N3CCN(C(=O)O)CC3)ccc2CC[C@@H]1O)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4/c23-16-5-1-15(2-6-16)21(28)24-20-18-13-17(7-3-14(18)4-8-19(20)27)25-9-11-26(12-10-25)22(29)30/h1-3,5-7,13,19-20,27H,4,8-12H2,(H,24,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyXDFLCKRFAQCORR-PMACEKPBSA-N
MW413.45 g/mol
LogP2.40
Rot. Bonds3

About 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid

4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid (PubChem CID 67280657) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid
PubChem CID67280657
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid
SMILESO=C(N[C@H]1c2cc(N3CCN(C(=O)O)CC3)ccc2CC[C@@H]1O)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4/c23-16-5-1-15(2-6-16)21(28)24-20-18-13-17(7-3-14(18)4-8-19(20)27)25-9-11-26(12-10-25)22(29)30/h1-3,5-7,13,19-20,27H,4,8-12H2,(H,24,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyXDFLCKRFAQCORR-PMACEKPBSA-N
XLogP2.40
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

N-(7-bromo-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-fluorobenzamide
CID 77258966
[(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid
CID 67280628
[(5S,6S)-5-[(4-fluorobenzoyl)amino]-3-[4-(oxetan-3-yl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-methylcarbamic acid
CID 67281114
4-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
CID 151875161
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
N-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 47127339
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-phenylpiperazine-1-carboxamide
CID 60577741
7-fluoro-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 115026714
4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
CID 175819039
N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 97062336
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940

Frequently Asked Questions

What is the IUPAC name of 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid (CID 67280657) is 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid is O=C(N[C@H]1c2cc(N3CCN(C(=O)O)CC3)ccc2CC[C@@H]1O)c1ccc(F)cc1.
What is the InChIKey of 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid?
The InChIKey is XDFLCKRFAQCORR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-16-5-1-15(2-6-16)21(28)24-20-18-13-17(7-3-14(18)4-8-19(20)27)25-9-11-26(12-10-25)22(29)30/h1-3,5-7,13,19-20,27H,4,8-12H2,(H,24,28)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid?
4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67280657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).