[(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid

C26H31FN4O4 — CID 67280628

IUPAC[(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid
SMILESO=C(O)NC[C@@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H31FN4O4/c27-20-6-3-18(4-7-20)25(32)29-24-19(14-28-26(33)34)2-1-17-5-8-21(13-23(17)24)30-9-11-31(12-10-30)22-15-35-16-22/h3-8,13,19,22,24,28H,1-2,9-12,14-16H2,(H,29,32)(H,33,34)/t19-,24-/m0/s1
InChIKeyZPWIZYQXLZSXIM-CYFREDJKSA-N
MW482.56 g/mol
LogP2.65
Rot. Bonds6

About [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid

[(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid (PubChem CID 67280628) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid
PubChem CID67280628
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name[(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid
SMILESO=C(O)NC[C@@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H31FN4O4/c27-20-6-3-18(4-7-20)25(32)29-24-19(14-28-26(33)34)2-1-17-5-8-21(13-23(17)24)30-9-11-31(12-10-30)22-15-35-16-22/h3-8,13,19,22,24,28H,1-2,9-12,14-16H2,(H,29,32)(H,33,34)/t19-,24-/m0/s1
InChIKeyZPWIZYQXLZSXIM-CYFREDJKSA-N
XLogP2.65
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid?
The IUPAC name of [(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) is [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid.
What is the SMILES notation for [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid?
The canonical SMILES for [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid is O=C(O)NC[C@@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1.
What is the InChIKey of [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid?
The InChIKey is ZPWIZYQXLZSXIM-CYFREDJKSA-N. The full InChI is InChI=1S/C26H31FN4O4/c27-20-6-3-18(4-7-20)25(32)29-24-19(14-28-26(33)34)2-1-17-5-8-21(13-23(17)24)30-9-11-31(12-10-30)22-15-35-16-22/h3-8,13,19,22,24,28H,1-2,9-12,14-16H2,(H,29,32)(H,33,34)/t19-,24-/m0/s1.
What are the key properties of [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid?
[(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid has a molecular weight of 482.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[(4-fluorobenzoyl)amino]-7-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methylcarbamic acid is sourced from PubChem (CID 67280628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).