2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone

C27H33FN4O4 — CID 146405176

IUPAC2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
SMILESCc1ccccc1OC1CCN(C(=O)Cn2nc(C(=O)N3CC[C@@H](O)[C@@H](F)C3)c3c2C[C@H]2C[C@@H]32)CC1
InChIInChI=1S/C27H33FN4O4/c1-16-4-2-3-5-23(16)36-18-6-9-30(10-7-18)24(34)15-32-21-13-17-12-19(17)25(21)26(29-32)27(35)31-11-8-22(33)20(28)14-31/h2-5,17-20,22,33H,6-15H2,1H3/t17-,19-,20+,22-/m1/s1
InChIKeyLDNKZGGCQUNANQ-RPUPUWCGSA-N
MW496.58 g/mol
LogP2.47
Rot. Bonds5

About 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone

2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone (PubChem CID 146405176) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
PubChem CID146405176
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
SMILESCc1ccccc1OC1CCN(C(=O)Cn2nc(C(=O)N3CC[C@@H](O)[C@@H](F)C3)c3c2C[C@H]2C[C@@H]32)CC1
InChIInChI=1S/C27H33FN4O4/c1-16-4-2-3-5-23(16)36-18-6-9-30(10-7-18)24(34)15-32-21-13-17-12-19(17)25(21)26(29-32)27(35)31-11-8-22(33)20(28)14-31/h2-5,17-20,22,33H,6-15H2,1H3/t17-,19-,20+,22-/m1/s1
InChIKeyLDNKZGGCQUNANQ-RPUPUWCGSA-N
XLogP2.47
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone (CID 146405176) is 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone is Cc1ccccc1OC1CCN(C(=O)Cn2nc(C(=O)N3CC[C@@H](O)[C@@H](F)C3)c3c2C[C@H]2C[C@@H]32)CC1.
What is the InChIKey of 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone?
The InChIKey is LDNKZGGCQUNANQ-RPUPUWCGSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-16-4-2-3-5-23(16)36-18-6-9-30(10-7-18)24(34)15-32-21-13-17-12-19(17)25(21)26(29-32)27(35)31-11-8-22(33)20(28)14-31/h2-5,17-20,22,33H,6-15H2,1H3/t17-,19-,20+,22-/m1/s1.
What are the key properties of 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone?
2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone has a molecular weight of 496.58 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 146405176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).