5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one

C18H18N2OS — CID 150515235

IUPAC5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1c2ccccc2Sc2ccccc2N1CC1CCNC1
InChIInChI=1S/C18H18N2OS/c21-18-14-5-1-3-7-16(14)22-17-8-4-2-6-15(17)20(18)12-13-9-10-19-11-13/h1-8,13,19H,9-12H2
InChIKeyIARJPKCNQJOXNQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.41
Rot. Bonds2

About 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one

5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 150515235) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID150515235
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1c2ccccc2Sc2ccccc2N1CC1CCNC1
InChIInChI=1S/C18H18N2OS/c21-18-14-5-1-3-7-16(14)22-17-8-4-2-6-15(17)20(18)12-13-9-10-19-11-13/h1-8,13,19H,9-12H2
InChIKeyIARJPKCNQJOXNQ-UHFFFAOYSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10-(piperidin-3-ylmethyl)phenothiazine;hydrochloride
CID 146675496
4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride
CID 154900385
1-(pyrrolidin-3-ylmethyl)-3H-indol-2-one
CID 82239891
5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617917
4-methyl-1-(pyrrolidin-3-ylmethyl)-3H-quinoxalin-2-one
CID 117030719
2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione
CID 43123761
2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 80563899
4-fluoro-2-(piperidin-4-ylmethyl)isoindole-1,3-dione
CID 22247872
4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422832
4-fluoro-2-(piperidin-4-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 22247871
10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine
CID 14677
10-piperidin-4-ylphenothiazine
CID 58293865

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one (CID 150515235) is 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one is O=C1c2ccccc2Sc2ccccc2N1CC1CCNC1.
What is the InChIKey of 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is IARJPKCNQJOXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c21-18-14-5-1-3-7-16(14)22-17-8-4-2-6-15(17)20(18)12-13-9-10-19-11-13/h1-8,13,19H,9-12H2.
What are the key properties of 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one?
5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 310.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 150515235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).