4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide

C15H19ClFN5O — CID 177336824

IUPAC4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
SMILESNN/N=C(\N)c1c(F)c(Cl)cc2c1N(CC13CC(C1)C3)CCO2
InChIInChI=1S/C15H19ClFN5O/c16-9-3-10-13(11(12(9)17)14(18)20-21-19)22(1-2-23-10)7-15-4-8(5-15)6-15/h3,8,21H,1-2,4-7,19H2,(H2,18,20)
InChIKeyPNXVBZZMNCPJFT-UHFFFAOYSA-N
MW339.80 g/mol
LogP1.56
Rot. Bonds4

About 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide

4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide (PubChem CID 177336824) has the molecular formula C15H19ClFN5O and a molecular weight of 339.80 g/mol. Its IUPAC name is 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide.

Molecular Properties

Compound Name4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
PubChem CID177336824
Molecular FormulaC15H19ClFN5O
Molecular Weight339.80 g/mol
Exact Mass339.13
IUPAC Name4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
SMILESNN/N=C(\N)c1c(F)c(Cl)cc2c1N(CC13CC(C1)C3)CCO2
InChIInChI=1S/C15H19ClFN5O/c16-9-3-10-13(11(12(9)17)14(18)20-21-19)22(1-2-23-10)7-15-4-8(5-15)6-15/h3,8,21H,1-2,4-7,19H2,(H2,18,20)
InChIKeyPNXVBZZMNCPJFT-UHFFFAOYSA-N
XLogP1.56
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

N'-[amino(methoxymethyl)amino]-7-chloro-4-[(2,4-difluorophenyl)methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
CID 177336801
(7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
CID 177336822
(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
CID 177336609
amino-[(Z)-[amino-[4-[2-(cyclopropylmethoxy)ethyl]-6-fluoro-7-methyl-2,3-dihydro-1,4-benzoxazin-5-yl]methylidene]amino]azanide;palladium
CID 177336792
5-(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)-1,3-oxazolidine-2,4-dione
CID 177336492
7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
CID 177336456
7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile
CID 177336430
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine
CID 158828990
7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine
CID 177336453
2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane
CID 143759853
7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
CID 177336829
5,7-dichloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82231483

Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide?
The IUPAC name of 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide (CID 177336824) is 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide.
What is the SMILES notation for 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide?
The canonical SMILES for 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide is NN/N=C(\N)c1c(F)c(Cl)cc2c1N(CC13CC(C1)C3)CCO2.
What is the InChIKey of 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide?
The InChIKey is PNXVBZZMNCPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN5O/c16-9-3-10-13(11(12(9)17)14(18)20-21-19)22(1-2-23-10)7-15-4-8(5-15)6-15/h3,8,21H,1-2,4-7,19H2,(H2,18,20).
What are the key properties of 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide?
4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide has a molecular weight of 339.80 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide is sourced from PubChem (CID 177336824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).