(2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one

C17H13ClN4O3 — CID 100964485

IUPAC(2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one
SMILESCOc1ccc(N2C(=O)[C@H]3Oc4ccc(Cl)cc4[C@@H](N=[N+]=[N-])[C@H]32)cc1
InChIInChI=1S/C17H13ClN4O3/c1-24-11-5-3-10(4-6-11)22-15-14(20-21-19)12-8-9(18)2-7-13(12)25-16(15)17(22)23/h2-8,14-16H,1H3/t14-,15-,16+/m1/s1
InChIKeyKXNHOASPEHBGNU-OAGGEKHMSA-N
MW356.77 g/mol
LogP3.88
Rot. Bonds3

About (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one

(2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one (PubChem CID 100964485) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one.

Molecular Properties

Compound Name(2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one
PubChem CID100964485
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name(2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one
SMILESCOc1ccc(N2C(=O)[C@H]3Oc4ccc(Cl)cc4[C@@H](N=[N+]=[N-])[C@H]32)cc1
InChIInChI=1S/C17H13ClN4O3/c1-24-11-5-3-10(4-6-11)22-15-14(20-21-19)12-8-9(18)2-7-13(12)25-16(15)17(22)23/h2-8,14-16H,1H3/t14-,15-,16+/m1/s1
InChIKeyKXNHOASPEHBGNU-OAGGEKHMSA-N
XLogP3.88
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-azido-1-(4-methoxyphenyl)-4-(2-phenylethenyl)azetidin-2-one
CID 18598712
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 4248077
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
CID 15459112
(4S)-4-(4-chlorophenyl)-3,3-difluoro-1-(4-methoxyphenyl)azetidin-2-one
CID 828811
7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152482
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15866249
3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 58007393
(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 68804778
[9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 3121883
(3S,4R)-4-(4-azidophenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 11335875

Frequently Asked Questions

What is the IUPAC name of (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one?
The IUPAC name of (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one (CID 100964485) is (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one.
What is the SMILES notation for (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one?
The canonical SMILES for (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one is COc1ccc(N2C(=O)[C@H]3Oc4ccc(Cl)cc4[C@@H](N=[N+]=[N-])[C@H]32)cc1.
What is the InChIKey of (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one?
The InChIKey is KXNHOASPEHBGNU-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-24-11-5-3-10(4-6-11)22-15-14(20-21-19)12-8-9(18)2-7-13(12)25-16(15)17(22)23/h2-8,14-16H,1H3/t14-,15-,16+/m1/s1.
What are the key properties of (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one?
(2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one has a molecular weight of 356.77 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,8R,8aR)-8-azido-6-chloro-1-(4-methoxyphenyl)-8,8a-dihydro-2aH-chromeno[3,2-b]azet-2-one is sourced from PubChem (CID 100964485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).