[(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

C27H33FN4O4 — CID 67281114

IUPAC[(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
SMILESCN(C(=O)O)[C@H]1CCCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H33FN4O4/c1-30(27(34)35)24-4-2-3-18-7-10-21(31-11-13-32(14-12-31)22-16-36-17-22)15-23(18)25(24)29-26(33)19-5-8-20(28)9-6-19/h5-10,15,22,24-25H,2-4,11-14,16-17H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyQNODVWJMGCCKEL-DQEYMECFSA-N
MW496.58 g/mol
LogP3.13
Rot. Bonds5

About [(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

[(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 (PubChem CID 67281114) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67281114
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name[(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
SMILESCN(C(=O)O)[C@H]1CCCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H33FN4O4/c1-30(27(34)35)24-4-2-3-18-7-10-21(31-11-13-32(14-12-31)22-16-36-17-22)15-23(18)25(24)29-26(33)19-5-8-20(28)9-6-19/h5-10,15,22,24-25H,2-4,11-14,16-17H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyQNODVWJMGCCKEL-DQEYMECFSA-N
XLogP3.13
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
4-[(7S,8S)-8-[(4-fluorobenzoyl)amino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylic acid
CID 67280657
N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 97062336
N-(7-bromo-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-fluorobenzamide
CID 77258966
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
4-fluoro-N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcycloheptyl]benzamide
CID 110128189
2-(2-fluoro-5-morpholin-4-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 53492706
(3R)-3-[(2-chlorobenzoyl)amino]-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 66798635
4-piperidin-1-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92679214
4-piperidin-1-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92679213
[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 25288503
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 58940736

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C(=O)O)[C@H]1CCCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1.
What is the InChIKey of [(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?
The InChIKey is QNODVWJMGCCKEL-DQEYMECFSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-30(27(34)35)24-4-2-3-18-7-10-21(31-11-13-32(14-12-31)22-16-36-17-22)15-23(18)25(24)29-26(33)19-5-8-20(28)9-6-19/h5-10,15,22,24-25H,2-4,11-14,16-17H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 496.58 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67281114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).