(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H27ClN4O3 — CID 171911993

IUPAC(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(c3ccc(Cl)cn3)C2)[C@@H]2CCCC(=O)N21)N1CCOCC1
InChIInChI=1S/C21H27ClN4O3/c22-16-4-5-18(23-11-16)25-12-14-10-15(13-25)20(21(28)24-6-8-29-9-7-24)26-17(14)2-1-3-19(26)27/h4-5,11,14-15,17,20H,1-3,6-10,12-13H2/t14-,15+,17+,20-/m1/s1
InChIKeyBEISGJQXLOSOBB-TXDAXLQXSA-N
MW418.93 g/mol
LogP1.80
Rot. Bonds2

About (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171911993) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171911993
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(c3ccc(Cl)cn3)C2)[C@@H]2CCCC(=O)N21)N1CCOCC1
InChIInChI=1S/C21H27ClN4O3/c22-16-4-5-18(23-11-16)25-12-14-10-15(13-25)20(21(28)24-6-8-29-9-7-24)26-17(14)2-1-3-19(26)27/h4-5,11,14-15,17,20H,1-3,6-10,12-13H2/t14-,15+,17+,20-/m1/s1
InChIKeyBEISGJQXLOSOBB-TXDAXLQXSA-N
XLogP1.80
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171911993) is (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C([C@H]1[C@H]2C[C@H](CN(c3ccc(Cl)cn3)C2)[C@@H]2CCCC(=O)N21)N1CCOCC1.
What is the InChIKey of (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is BEISGJQXLOSOBB-TXDAXLQXSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c22-16-4-5-18(23-11-16)25-12-14-10-15(13-25)20(21(28)24-6-8-29-9-7-24)26-17(14)2-1-3-19(26)27/h4-5,11,14-15,17,20H,1-3,6-10,12-13H2/t14-,15+,17+,20-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 418.93 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171911993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).