2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C20H27ClN2O4 — CID 171320455

IUPAC2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOc1cc(Cl)ccc1C(=O)N1CCCOCCNC(=O)C2CCCCC21
InChIInChI=1S/C20H27ClN2O4/c1-26-18-13-14(21)7-8-16(18)20(25)23-10-4-11-27-12-9-22-19(24)15-5-2-3-6-17(15)23/h7-8,13,15,17H,2-6,9-12H2,1H3,(H,22,24)
InChIKeyAKMKJUZOZJDCMW-UHFFFAOYSA-N
MW394.90 g/mol
LogP2.89
Rot. Bonds2

About 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 171320455) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID171320455
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOc1cc(Cl)ccc1C(=O)N1CCCOCCNC(=O)C2CCCCC21
InChIInChI=1S/C20H27ClN2O4/c1-26-18-13-14(21)7-8-16(18)20(25)23-10-4-11-27-12-9-22-19(24)15-5-2-3-6-17(15)23/h7-8,13,15,17H,2-6,9-12H2,1H3,(H,22,24)
InChIKeyAKMKJUZOZJDCMW-UHFFFAOYSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Related Compounds

(1S,11R)-2-(thiophene-2-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110202313
2-(3-methoxypropanoyl)-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156612052
(4-chloro-2-methoxyphenyl)-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 70752772
[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 80666287
1-(2-fluoro-4-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195180
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123
(1S,11R)-N-cyclohexyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110202156
1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612103
1-(5-chloro-2-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274744
1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 171320447
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 171320455) is 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is COc1cc(Cl)ccc1C(=O)N1CCCOCCNC(=O)C2CCCCC21.
What is the InChIKey of 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is AKMKJUZOZJDCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-26-18-13-14(21)7-8-16(18)20(25)23-10-4-11-27-12-9-22-19(24)15-5-2-3-6-17(15)23/h7-8,13,15,17H,2-6,9-12H2,1H3,(H,22,24).
What are the key properties of 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 394.90 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 171320455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).