(3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

C21H22ClN3O3 — CID 8969580

IUPAC(3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(CN1CCCc2ccccc21)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C21H22ClN3O3/c22-17-7-8-19-15(11-17)10-16(13-28-19)21(27)24-23-20(26)12-25-9-3-5-14-4-1-2-6-18(14)25/h1-2,4,6-8,11,16H,3,5,9-10,12-13H2,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyXTJAKNWSTLVWTE-INIZCTEOSA-N
MW399.88 g/mol
LogP2.49
Rot. Bonds3

About (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

(3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (PubChem CID 8969580) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
PubChem CID8969580
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(CN1CCCc2ccccc21)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C21H22ClN3O3/c22-17-7-8-19-15(11-17)10-16(13-28-19)21(27)24-23-20(26)12-25-9-3-5-14-4-1-2-6-18(14)25/h1-2,4,6-8,11,16H,3,5,9-10,12-13H2,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyXTJAKNWSTLVWTE-INIZCTEOSA-N
XLogP2.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
2-(2,4-dichlorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]acetohydrazide
CID 7923511
3-(4-chlorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]propanehydrazide
CID 24554708
(3S)-6-chloro-N'-(2-chlorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870253
(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9085828
(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086049
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 8967651
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
(3S)-6-chloro-N'-(furan-2-carbonyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086828
N-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27681005
(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9082991
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The IUPAC name of (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (CID 8969580) is (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.
What is the SMILES notation for (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The canonical SMILES for (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is O=C(CN1CCCc2ccccc21)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The InChIKey is XTJAKNWSTLVWTE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-17-7-8-19-15(11-17)10-16(13-28-19)21(27)24-23-20(26)12-25-9-3-5-14-4-1-2-6-18(14)25/h1-2,4,6-8,11,16H,3,5,9-10,12-13H2,(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
(3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide has a molecular weight of 399.88 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is sourced from PubChem (CID 8969580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).