(2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one

C20H35ClN4O — CID 166524559

IUPAC(2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one
SMILESC[C@H]1NC(=O)C2CCC(Cl)NC2CCCCCN2CCC3CCC1NC32
InChIInChI=1S/C20H35ClN4O/c1-13-16-8-6-14-10-12-25(19(14)24-16)11-4-2-3-5-17-15(20(26)22-13)7-9-18(21)23-17/h13-19,23-24H,2-12H2,1H3,(H,22,26)/t13-,14?,15?,16?,17?,18?,19?/m1/s1
InChIKeyVPTPQJNTEDCNRI-MGLLRRBKSA-N
MW382.98 g/mol
LogP2.40
Rot. Bonds

About (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one

(2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one (PubChem CID 166524559) has the molecular formula C20H35ClN4O and a molecular weight of 382.98 g/mol. Its IUPAC name is (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one.

Molecular Properties

Compound Name(2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one
PubChem CID166524559
Molecular FormulaC20H35ClN4O
Molecular Weight382.98 g/mol
Exact Mass382.25
IUPAC Name(2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one
SMILESC[C@H]1NC(=O)C2CCC(Cl)NC2CCCCCN2CCC3CCC1NC32
InChIInChI=1S/C20H35ClN4O/c1-13-16-8-6-14-10-12-25(19(14)24-16)11-4-2-3-5-17-15(20(26)22-13)7-9-18(21)23-17/h13-19,23-24H,2-12H2,1H3,(H,22,26)/t13-,14?,15?,16?,17?,18?,19?/m1/s1
InChIKeyVPTPQJNTEDCNRI-MGLLRRBKSA-N
XLogP2.40
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.98
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one?
The IUPAC name of (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one (CID 166524559) is (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one.
What is the SMILES notation for (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one?
The canonical SMILES for (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one is C[C@H]1NC(=O)C2CCC(Cl)NC2CCCCCN2CCC3CCC1NC32.
What is the InChIKey of (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one?
The InChIKey is VPTPQJNTEDCNRI-MGLLRRBKSA-N. The full InChI is InChI=1S/C20H35ClN4O/c1-13-16-8-6-14-10-12-25(19(14)24-16)11-4-2-3-5-17-15(20(26)22-13)7-9-18(21)23-17/h13-19,23-24H,2-12H2,1H3,(H,22,26)/t13-,14?,15?,16?,17?,18?,19?/m1/s1.
What are the key properties of (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one?
(2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one has a molecular weight of 382.98 g/mol, XLogP of 2.40, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one is sourced from PubChem (CID 166524559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).