7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C18H28ClNO — CID 166552960

IUPAC7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC(C)c1cc(Cl)c2c(c1)CN(C(C)C(C)C)CCO2
InChIInChI=1S/C18H28ClNO/c1-6-13(4)15-9-16-11-20(14(5)12(2)3)7-8-21-18(16)17(19)10-15/h9-10,12-14H,6-8,11H2,1-5H3
InChIKeyIFTDHWFFVDRQSR-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.09
Rot. Bonds4

About 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine

7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 166552960) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID166552960
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC(C)c1cc(Cl)c2c(c1)CN(C(C)C(C)C)CCO2
InChIInChI=1S/C18H28ClNO/c1-6-13(4)15-9-16-11-20(14(5)12(2)3)7-8-21-18(16)17(19)10-15/h9-10,12-14H,6-8,11H2,1-5H3
InChIKeyIFTDHWFFVDRQSR-UHFFFAOYSA-N
XLogP5.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

(1S)-1-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 130658252
9-cyclopropyl-4,7-di(propan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 171608221
7-butan-2-yl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 171523545
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
5,17-bis[(2S)-butan-2-yl]-11,23-bis[(2R)-butan-2-yl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 129428327
5,7-dichloro-4-methyl-8-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 171580460
5-butan-2-yl-2,3-dihydro-1-benzofuran
CID 89176252
4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one
CID 166553209
9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane
CID 166553399
7-(2,6-dimethoxyphenyl)-9-methoxy-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42239412

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 166552960) is 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CCC(C)c1cc(Cl)c2c(c1)CN(C(C)C(C)C)CCO2.
What is the InChIKey of 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IFTDHWFFVDRQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-6-13(4)15-9-16-11-20(14(5)12(2)3)7-8-21-18(16)17(19)10-15/h9-10,12-14H,6-8,11H2,1-5H3.
What are the key properties of 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 309.88 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-9-chloro-4-(3-methylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 166552960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).