(3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone

C15H18ClFN2O3 — CID 95726443

IUPAC(3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
SMILESO=C(c1cccc(Cl)c1F)N1CCO[C@@]2(CNCCOC2)C1
InChIInChI=1S/C15H18ClFN2O3/c16-12-3-1-2-11(13(12)17)14(20)19-5-7-22-15(9-19)8-18-4-6-21-10-15/h1-3,18H,4-10H2/t15-/m0/s1
InChIKeySMMKFXUIHJKPIT-HNNXBMFYSA-N
MW328.77 g/mol
LogP1.31
Rot. Bonds1

About (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone

(3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone (PubChem CID 95726443) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
PubChem CID95726443
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
SMILESO=C(c1cccc(Cl)c1F)N1CCO[C@@]2(CNCCOC2)C1
InChIInChI=1S/C15H18ClFN2O3/c16-12-3-1-2-11(13(12)17)14(20)19-5-7-22-15(9-19)8-18-4-6-21-10-15/h1-3,18H,4-10H2/t15-/m0/s1
InChIKeySMMKFXUIHJKPIT-HNNXBMFYSA-N
XLogP1.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 95728254
[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 95721471
1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl-(2-methyl-1-benzofuran-7-yl)methanone
CID 56896829
(2-chlorophenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 97449217
N-[3-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-3-oxopropyl]-2-fluorobenzamide
CID 95728332
(2,6-dimethoxy-3-pyridinyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 95729959
[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1,3,7-trimethylindol-2-yl)methanone
CID 95707901
[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 95718325
2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone
CID 95722302
1-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-2-methylpropan-1-one
CID 97494594
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
1-[2-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-2-oxoethyl]quinolin-4-one
CID 95706811

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone (CID 95726443) is (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone is O=C(c1cccc(Cl)c1F)N1CCO[C@@]2(CNCCOC2)C1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The InChIKey is SMMKFXUIHJKPIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c16-12-3-1-2-11(13(12)17)14(20)19-5-7-22-15(9-19)8-18-4-6-21-10-15/h1-3,18H,4-10H2/t15-/m0/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
(3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone has a molecular weight of 328.77 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone is sourced from PubChem (CID 95726443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).