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

C22H27ClN2O3 — CID 9086049

IUPAC(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C22H27ClN2O3/c23-18-1-2-19-16(7-18)6-17(12-28-19)21(27)25-24-20(26)11-22-8-13-3-14(9-22)5-15(4-13)10-22/h1-2,7,13-15,17H,3-6,8-12H2,(H,24,26)(H,25,27)/t13?,14?,15?,17-,22?/m0/s1
InChIKeyBCNHNXGZRHALOD-LEJIWSMMSA-N
MW402.92 g/mol
LogP3.64
Rot. Bonds3

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

(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide (PubChem CID 9086049) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
PubChem CID9086049
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C22H27ClN2O3/c23-18-1-2-19-16(7-18)6-17(12-28-19)21(27)25-24-20(26)11-22-8-13-3-14(9-22)5-15(4-13)10-22/h1-2,7,13-15,17H,3-6,8-12H2,(H,24,26)(H,25,27)/t13?,14?,15?,17-,22?/m0/s1
InChIKeyBCNHNXGZRHALOD-LEJIWSMMSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(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
(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9082991
(3R)-6-chloro-N'-(4-fluorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870613
(3S)-6-chloro-N'-(furan-2-carbonyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086828
(3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8969580
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
(3R)-6-chloro-N'-(4-nitrobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8869414
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9090624
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide?
The IUPAC name of (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide (CID 9086049) is (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide?
The InChIKey is BCNHNXGZRHALOD-LEJIWSMMSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c23-18-1-2-19-16(7-18)6-17(12-28-19)21(27)25-24-20(26)11-22-8-13-3-14(9-22)5-15(4-13)10-22/h1-2,7,13-15,17H,3-6,8-12H2,(H,24,26)(H,25,27)/t13?,14?,15?,17-,22?/m0/s1.
What are the key properties of (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide?
(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide has a molecular weight of 402.92 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide is sourced from PubChem (CID 9086049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).