(2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde

C21H24ClN5O3 — CID 167390566

IUPAC(2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde
SMILESCN/N=c1/cc(N2CCOc3c2ccc(C(=O)N2CCCCC2)c3Cl)ccn1C=O
InChIInChI=1S/C21H24ClN5O3/c1-23-24-18-13-15(7-10-26(18)14-28)27-11-12-30-20-17(27)6-5-16(19(20)22)21(29)25-8-3-2-4-9-25/h5-7,10,13-14,23H,2-4,8-9,11-12H2,1H3/b24-18-
InChIKeyHPFXZWATIVBZSC-MOHJPFBDSA-N
MW429.91 g/mol
LogP2.37
Rot. Bonds4

About (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde

(2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde (PubChem CID 167390566) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde.

Molecular Properties

Compound Name(2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde
PubChem CID167390566
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name(2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde
SMILESCN/N=c1/cc(N2CCOc3c2ccc(C(=O)N2CCCCC2)c3Cl)ccn1C=O
InChIInChI=1S/C21H24ClN5O3/c1-23-24-18-13-15(7-10-26(18)14-28)27-11-12-30-20-17(27)6-5-16(19(20)22)21(29)25-8-3-2-4-9-25/h5-7,10,13-14,23H,2-4,8-9,11-12H2,1H3/b24-18-
InChIKeyHPFXZWATIVBZSC-MOHJPFBDSA-N
XLogP2.37
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(methylhydrazinylidene)-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde
CID 154995264
(2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde
CID 154995070
2-methylimino-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde
CID 166886962
methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154984000
4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid
CID 154994716
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
CID 163851010
4-(1-formyl-2-methylimino-4-pyridinyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbaldehyde
CID 166887537
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
7-[8-methoxy-7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167390524
4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
CID 176661485
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55727033

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde?
The IUPAC name of (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde (CID 167390566) is (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde.
What is the SMILES notation for (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde?
The canonical SMILES for (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde is CN/N=c1/cc(N2CCOc3c2ccc(C(=O)N2CCCCC2)c3Cl)ccn1C=O.
What is the InChIKey of (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde?
The InChIKey is HPFXZWATIVBZSC-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-23-24-18-13-15(7-10-26(18)14-28)27-11-12-30-20-17(27)6-5-16(19(20)22)21(29)25-8-3-2-4-9-25/h5-7,10,13-14,23H,2-4,8-9,11-12H2,1H3/b24-18-.
What are the key properties of (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde?
(2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde has a molecular weight of 429.91 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde is sourced from PubChem (CID 167390566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).