7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]

C13H16ClNO — CID 170250522

IUPAC7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]
SMILESClc1ccc2c(c1)C1(CCCN2)CCOC1
InChIInChI=1S/C13H16ClNO/c14-10-2-3-12-11(8-10)13(4-1-6-15-12)5-7-16-9-13/h2-3,8,15H,1,4-7,9H2
InChIKeyBWCUYTKAMNUDRO-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.20
Rot. Bonds

About 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]

7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane] (PubChem CID 170250522) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane].

Molecular Properties

Compound Name7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]
PubChem CID170250522
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]
SMILESClc1ccc2c(c1)C1(CCCN2)CCOC1
InChIInChI=1S/C13H16ClNO/c14-10-2-3-12-11(8-10)13(4-1-6-15-12)5-7-16-9-13/h2-3,8,15H,1,4-7,9H2
InChIKeyBWCUYTKAMNUDRO-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]?
The IUPAC name of 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane] (CID 170250522) is 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane].
What is the SMILES notation for 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]?
The canonical SMILES for 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane] is Clc1ccc2c(c1)C1(CCCN2)CCOC1.
What is the InChIKey of 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]?
The InChIKey is BWCUYTKAMNUDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-10-2-3-12-11(8-10)13(4-1-6-15-12)5-7-16-9-13/h2-3,8,15H,1,4-7,9H2.
What are the key properties of 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane]?
7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane] has a molecular weight of 237.73 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,3'-oxolane] is sourced from PubChem (CID 170250522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).