7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde

C19H23FN4O2 — CID 174651460

IUPAC7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde
SMILESCCNC1(NCC)Oc2cc(N)ccc2N(c2ccc(F)cc2)C1C=O
InChIInChI=1S/C19H23FN4O2/c1-3-22-19(23-4-2)18(12-25)24(15-8-5-13(20)6-9-15)16-10-7-14(21)11-17(16)26-19/h5-12,18,22-23H,3-4,21H2,1-2H3
InChIKeyMWBXQWKTBJAXDG-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.38
Rot. Bonds6

About 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde

7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174651460) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde
PubChem CID174651460
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde
SMILESCCNC1(NCC)Oc2cc(N)ccc2N(c2ccc(F)cc2)C1C=O
InChIInChI=1S/C19H23FN4O2/c1-3-22-19(23-4-2)18(12-25)24(15-8-5-13(20)6-9-15)16-10-7-14(21)11-17(16)26-19/h5-12,18,22-23H,3-4,21H2,1-2H3
InChIKeyMWBXQWKTBJAXDG-UHFFFAOYSA-N
XLogP2.38
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydroquinoxaline-2-carbaldehyde
CID 174562265
7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde
CID 174562266
7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde
CID 174562275
7-amino-4-(3,4-difluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 66791117
4-fluoroaniline;propanal
CID 143106695
1-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydroquinolin-6-amine
CID 141180811
6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione
CID 66789488
7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one
CID 94777596
5-amino-1,3-dimethyl-2H-benzimidazole-2-carbaldehyde
CID 174550788
7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
CID 52983650
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-diethylacetamide
CID 28815943
2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine
CID 82162230

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde (CID 174651460) is 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde is CCNC1(NCC)Oc2cc(N)ccc2N(c2ccc(F)cc2)C1C=O.
What is the InChIKey of 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is MWBXQWKTBJAXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-3-22-19(23-4-2)18(12-25)24(15-8-5-13(20)6-9-15)16-10-7-14(21)11-17(16)26-19/h5-12,18,22-23H,3-4,21H2,1-2H3.
What are the key properties of 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde?
7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 358.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174651460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).