(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C29H36FN3O2 — CID 110199148

IUPAC(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(Cc2cccc(F)c2)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C29H36FN3O2/c30-25-11-7-8-21(16-25)19-32-14-6-2-1-5-13-31-28(34)26-17-24(18-27(26)32)29(35)33-15-12-22-9-3-4-10-23(22)20-33/h3-4,7-11,16,24,26-27H,1-2,5-6,12-15,17-20H2,(H,31,34)/t24-,26-,27+/m1/s1
InChIKeyNBDHSWKUNXTOCN-IEUSDUHPSA-N
MW477.62 g/mol
LogP4.30
Rot. Bonds3

About (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199148) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199148
Molecular FormulaC29H36FN3O2
Molecular Weight477.62 g/mol
Exact Mass477.28
IUPAC Name(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(Cc2cccc(F)c2)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C29H36FN3O2/c30-25-11-7-8-21(16-25)19-32-14-6-2-1-5-13-31-28(34)26-17-24(18-27(26)32)29(35)33-15-12-22-9-3-4-10-23(22)20-33/h3-4,7-11,16,24,26-27H,1-2,5-6,12-15,17-20H2,(H,31,34)/t24-,26-,27+/m1/s1
InChIKeyNBDHSWKUNXTOCN-IEUSDUHPSA-N
XLogP4.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

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CID 16736385
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CID 24816630
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CID 24817103
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CID 4800509
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Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199148) is (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(Cc2cccc(F)c2)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@@H]12.
What is the InChIKey of (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is NBDHSWKUNXTOCN-IEUSDUHPSA-N. The full InChI is InChI=1S/C29H36FN3O2/c30-25-11-7-8-21(16-25)19-32-14-6-2-1-5-13-31-28(34)26-17-24(18-27(26)32)29(35)33-15-12-22-9-3-4-10-23(22)20-33/h3-4,7-11,16,24,26-27H,1-2,5-6,12-15,17-20H2,(H,31,34)/t24-,26-,27+/m1/s1.
What are the key properties of (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 477.62 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).