7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine

C16H21ClFN5O3 — CID 177336453

IUPAC7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCn1nnc(-c2c(F)c(Cl)cc3c2N(CCOC(C)C)CCO3)n1
InChIInChI=1S/C16H21ClFN5O3/c1-10(2)25-6-4-22-5-7-26-12-8-11(17)14(18)13(15(12)22)16-19-21-23(20-16)9-24-3/h8,10H,4-7,9H2,1-3H3
InChIKeyVFDKDJSUUXYSML-UHFFFAOYSA-N
MW385.83 g/mol
LogP2.36
Rot. Bonds7

About 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine

7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 177336453) has the molecular formula C16H21ClFN5O3 and a molecular weight of 385.83 g/mol. Its IUPAC name is 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID177336453
Molecular FormulaC16H21ClFN5O3
Molecular Weight385.83 g/mol
Exact Mass385.13
IUPAC Name7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCn1nnc(-c2c(F)c(Cl)cc3c2N(CCOC(C)C)CCO3)n1
InChIInChI=1S/C16H21ClFN5O3/c1-10(2)25-6-4-22-5-7-26-12-8-11(17)14(18)13(15(12)22)16-19-21-23(20-16)9-24-3/h8,10H,4-7,9H2,1-3H3
InChIKeyVFDKDJSUUXYSML-UHFFFAOYSA-N
XLogP2.36
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
CID 177336829
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
5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 53379749
7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile
CID 177336430
(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 167712801
4-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-6-fluoro-N'-hydrazinyl-2,3-dihydro-1,4-benzoxazine-5-carboximidamide
CID 177336824
5-(7-chloro-6-fluoro-3,4-dihydro-2H-chromen-5-yl)-2H-tetrazole
CID 177336440
4-[2-(2-methoxyethoxy)ethyl]-2,3-dihydro-1,4-benzoxazine
CID 163276565
2-[2-(methoxymethyl)tetrazol-5-yl]pyridine
CID 4915943
4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 126703645

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine (CID 177336453) is 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine is COCn1nnc(-c2c(F)c(Cl)cc3c2N(CCOC(C)C)CCO3)n1.
What is the InChIKey of 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is VFDKDJSUUXYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN5O3/c1-10(2)25-6-4-22-5-7-26-12-8-11(17)14(18)13(15(12)22)16-19-21-23(20-16)9-24-3/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine?
7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 385.83 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-5-[2-(methoxymethyl)tetrazol-5-yl]-4-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 177336453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).