N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide

C18H19ClF3N5O2 — CID 177336801

IUPACN'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
SMILESCOCN(N)/N=C(\N)c1c(F)c(Cl)cc2c1N(Cc1ccc(F)cc1F)CCO2
InChIInChI=1S/C18H19ClF3N5O2/c1-28-9-27(24)25-18(23)15-16(22)12(19)7-14-17(15)26(4-5-29-14)8-10-2-3-11(20)6-13(10)21/h2-3,6-7H,4-5,8-9,24H2,1H3,(H2,23,25)
InChIKeyPSLCQGDHAWNTOF-UHFFFAOYSA-N
MW429.83 g/mol
LogP2.56
Rot. Bonds6

About N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide

N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide (PubChem CID 177336801) has the molecular formula C18H19ClF3N5O2 and a molecular weight of 429.83 g/mol. Its IUPAC name is N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide.

Molecular Properties

Compound NameN'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
PubChem CID177336801
Molecular FormulaC18H19ClF3N5O2
Molecular Weight429.83 g/mol
Exact Mass429.12
IUPAC NameN'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
SMILESCOCN(N)/N=C(\N)c1c(F)c(Cl)cc2c1N(Cc1ccc(F)cc1F)CCO2
InChIInChI=1S/C18H19ClF3N5O2/c1-28-9-27(24)25-18(23)15-16(22)12(19)7-14-17(15)26(4-5-29-14)8-10-2-3-11(20)6-13(10)21/h2-3,6-7H,4-5,8-9,24H2,1H3,(H2,23,25)
InChIKeyPSLCQGDHAWNTOF-UHFFFAOYSA-N
XLogP2.56
TPSA89.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
CID 177336824
(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
CID 177336609
(7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
CID 177336822
7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine
CID 177336453
4-(3-chloro-4-ethylbenzoyl)-1-[(2,4-difluorophenyl)methyl]piperazin-2-one
CID 154848686
4-ethyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 89030466
6-bromo-4-[(4-chloro-2-fluorophenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 150887702
1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol
CID 151701022
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
1-(2-chloro-4-fluorophenyl)-2-(2,4-difluorophenyl)ethanamine
CID 55152610
4-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345565
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341957

Frequently Asked Questions

What is the IUPAC name of N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide?
The IUPAC name of N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide (CID 177336801) is N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide.
What is the SMILES notation for N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide?
The canonical SMILES for N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide is COCN(N)/N=C(\N)c1c(F)c(Cl)cc2c1N(Cc1ccc(F)cc1F)CCO2.
What is the InChIKey of N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide?
The InChIKey is PSLCQGDHAWNTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O2/c1-28-9-27(24)25-18(23)15-16(22)12(19)7-14-17(15)26(4-5-29-14)8-10-2-3-11(20)6-13(10)21/h2-3,6-7H,4-5,8-9,24H2,1H3,(H2,23,25).
What are the key properties of N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide?
N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide has a molecular weight of 429.83 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide is sourced from PubChem (CID 177336801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).