[(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 67280376

IUPAC[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O5/c26-18-3-1-16(2-4-18)24(31)28-23-17(12-27-25(32)33)13-35-22-6-5-19(11-21(22)23)29-7-9-30(10-8-29)20-14-34-15-20/h1-6,11,17,20,23,27H,7-10,12-15H2,(H,28,31)(H,32,33)/t17-,23-/m0/s1
InChIKeyOXPPSDAWRDTXRU-SBUREZEXSA-N
MW484.53 g/mol
LogP2.09
Rot. Bonds6

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 67280376) 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 CID67280376
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
SMILESO=C(O)NC[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O5/c26-18-3-1-16(2-4-18)24(31)28-23-17(12-27-25(32)33)13-35-22-6-5-19(11-21(22)23)29-7-9-30(10-8-29)20-14-34-15-20/h1-6,11,17,20,23,27H,7-10,12-15H2,(H,28,31)(H,32,33)/t17-,23-/m0/s1
InChIKeyOXPPSDAWRDTXRU-SBUREZEXSA-N
XLogP2.09
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.09
H-Bond Donors ≤ 53
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 67280376) 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 O=C(O)NC[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 OXPPSDAWRDTXRU-SBUREZEXSA-N. The full InChI is InChI=1S/C25H29FN4O5/c26-18-3-1-16(2-4-18)24(31)28-23-17(12-27-25(32)33)13-35-22-6-5-19(11-21(22)23)29-7-9-30(10-8-29)20-14-34-15-20/h1-6,11,17,20,23,27H,7-10,12-15H2,(H,28,31)(H,32,33)/t17-,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 2.09, 6 rotatable bonds, 3 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 67280376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).