[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid

C25H29FN4O5 — CID 67280374

IUPAC[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O5/c1-28(25(32)33)21-15-35-22-7-6-18(29-8-10-30(11-9-29)19-13-34-14-19)12-20(22)23(21)27-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,21,23H,8-11,13-15H2,1H3,(H,27,31)(H,32,33)/t21-,23-/m0/s1
InChIKeyIGRXDABJEFTUOQ-GMAHTHKFSA-N
MW484.53 g/mol
LogP2.19
Rot. Bonds5

About [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid

[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid (PubChem CID 67280374) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid
PubChem CID67280374
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O5/c1-28(25(32)33)21-15-35-22-7-6-18(29-8-10-30(11-9-29)19-13-34-14-19)12-20(22)23(21)27-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,21,23H,8-11,13-15H2,1H3,(H,27,31)(H,32,33)/t21-,23-/m0/s1
InChIKeyIGRXDABJEFTUOQ-GMAHTHKFSA-N
XLogP2.19
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid?
The IUPAC name of [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid (CID 67280374) is [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1.
What is the InChIKey of [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid?
The InChIKey is IGRXDABJEFTUOQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-28(25(32)33)21-15-35-22-7-6-18(29-8-10-30(11-9-29)19-13-34-14-19)12-20(22)23(21)27-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,21,23H,8-11,13-15H2,1H3,(H,27,31)(H,32,33)/t21-,23-/m0/s1.
What are the key properties of [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid?
[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid has a molecular weight of 484.53 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]-methylcarbamic acid is sourced from PubChem (CID 67280374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).