(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide

C22H21ClN2O4 — CID 7582319

IUPAC(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
SMILESC[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccccn1
InChIInChI=1S/C22H21ClN2O4/c1-13(21(26)25-12-14-6-4-5-9-24-14)28-20-11-19-17(10-18(20)23)15-7-2-3-8-16(15)22(27)29-19/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyPCIPVNZXAMGQCD-ZDUSSCGKSA-N
MW412.87 g/mol
LogP3.80
Rot. Bonds5

About (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide

(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 7582319) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID7582319
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
SMILESC[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccccn1
InChIInChI=1S/C22H21ClN2O4/c1-13(21(26)25-12-14-6-4-5-9-24-14)28-20-11-19-17(10-18(20)23)15-7-2-3-8-16(15)22(27)29-19/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyPCIPVNZXAMGQCD-ZDUSSCGKSA-N
XLogP3.80
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7596370
(2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
CID 7581419
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
CID 41075033
3-[[(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propyl-dimethylazanium
CID 7600189
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
4-[[[(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 41096971
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 4974861
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 4910911
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7632023
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 4974634
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 705658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide (CID 7582319) is (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide is C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccccn1.
What is the InChIKey of (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is PCIPVNZXAMGQCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13(21(26)25-12-14-6-4-5-9-24-14)28-20-11-19-17(10-18(20)23)15-7-2-3-8-16(15)22(27)29-19/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide?
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 412.87 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 7582319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).