1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde

C24H27ClFN3O3 — CID 89060576

IUPAC1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde
SMILESCN(C)c1cc2c(cc1Cl)NCC(C(=O)N1CCC(C=O)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C24H27ClFN3O3/c1-28(2)20-12-21-19(11-18(20)25)27-14-22(32-21)23(31)29-9-7-24(15-30,8-10-29)13-16-3-5-17(26)6-4-16/h3-6,11-12,15,22,27H,7-10,13-14H2,1-2H3
InChIKeyUONKKZHUWXRTFX-UHFFFAOYSA-N
MW459.95 g/mol
LogP3.77
Rot. Bonds5

About 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde

1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde (PubChem CID 89060576) has the molecular formula C24H27ClFN3O3 and a molecular weight of 459.95 g/mol. Its IUPAC name is 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde
PubChem CID89060576
Molecular FormulaC24H27ClFN3O3
Molecular Weight459.95 g/mol
Exact Mass459.17
IUPAC Name1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde
SMILESCN(C)c1cc2c(cc1Cl)NCC(C(=O)N1CCC(C=O)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C24H27ClFN3O3/c1-28(2)20-12-21-19(11-18(20)25)27-14-22(32-21)23(31)29-9-7-24(15-30,8-10-29)13-16-3-5-17(26)6-4-16/h3-6,11-12,15,22,27H,7-10,13-14H2,1-2H3
InChIKeyUONKKZHUWXRTFX-UHFFFAOYSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde (CID 89060576) is 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde is CN(C)c1cc2c(cc1Cl)NCC(C(=O)N1CCC(C=O)(Cc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde?
The InChIKey is UONKKZHUWXRTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O3/c1-28(2)20-12-21-19(11-18(20)25)27-14-22(32-21)23(31)29-9-7-24(15-30,8-10-29)13-16-3-5-17(26)6-4-16/h3-6,11-12,15,22,27H,7-10,13-14H2,1-2H3.
What are the key properties of 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde?
1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde has a molecular weight of 459.95 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 89060576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).