(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid

C15H22ClN3O4 — CID 154907358

IUPAC(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid
SMILESCN(C)CC1COCCN(C(=O)c2ccc(Cl)cn2)C1.O=CO
InChIInChI=1S/C14H20ClN3O2.CH2O2/c1-17(2)8-11-9-18(5-6-20-10-11)14(19)13-4-3-12(15)7-16-13;2-1-3/h3-4,7,11H,5-6,8-10H2,1-2H3;1H,(H,2,3)
InChIKeyXJTRDVPRUJVPGF-UHFFFAOYSA-N
MW343.81 g/mol
LogP1.09
Rot. Bonds3

About (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid

(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid (PubChem CID 154907358) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid
PubChem CID154907358
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid
SMILESCN(C)CC1COCCN(C(=O)c2ccc(Cl)cn2)C1.O=CO
InChIInChI=1S/C14H20ClN3O2.CH2O2/c1-17(2)8-11-9-18(5-6-20-10-11)14(19)13-4-3-12(15)7-16-13;2-1-3/h3-4,7,11H,5-6,8-10H2,1-2H3;1H,(H,2,3)
InChIKeyXJTRDVPRUJVPGF-UHFFFAOYSA-N
XLogP1.09
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid
CID 154910507
(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
CID 124749226
[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 80668297
2-[(2R)-4-(5-chloropyridine-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515416
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
[3-(aminomethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119464950
(5-chloro-2-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78995303
(5-chloro-2-pyridinyl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133132576
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-chloro-2-pyridinyl)methanone;formic acid
CID 172912215
4-(5-chloropyridine-2-carbonyl)morpholine-3-carbonitrile
CID 71980148
6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide
CID 72913280
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 118795623

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid?
The IUPAC name of (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid (CID 154907358) is (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid?
The canonical SMILES for (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid is CN(C)CC1COCCN(C(=O)c2ccc(Cl)cn2)C1.O=CO.
What is the InChIKey of (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid?
The InChIKey is XJTRDVPRUJVPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.CH2O2/c1-17(2)8-11-9-18(5-6-20-10-11)14(19)13-4-3-12(15)7-16-13;2-1-3/h3-4,7,11H,5-6,8-10H2,1-2H3;1H,(H,2,3).
What are the key properties of (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid?
(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid has a molecular weight of 343.81 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid is sourced from PubChem (CID 154907358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).