(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone

C23H28N2O3 — CID 97198645

IUPAC(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone
SMILESCOc1cccc2c1OCCCN(C(=O)c1ccc([C@H]3CCCNC3)cc1)C2
InChIInChI=1S/C23H28N2O3/c1-27-21-7-2-5-20-16-25(13-4-14-28-22(20)21)23(26)18-10-8-17(9-11-18)19-6-3-12-24-15-19/h2,5,7-11,19,24H,3-4,6,12-16H2,1H3/t19-/m0/s1
InChIKeyKQJWANJHYGFBOR-IBGZPJMESA-N
MW380.49 g/mol
LogP3.59
Rot. Bonds3

About (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone

(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone (PubChem CID 97198645) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone
PubChem CID97198645
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone
SMILESCOc1cccc2c1OCCCN(C(=O)c1ccc([C@H]3CCCNC3)cc1)C2
InChIInChI=1S/C23H28N2O3/c1-27-21-7-2-5-20-16-25(13-4-14-28-22(20)21)23(26)18-10-8-17(9-11-18)19-6-3-12-24-15-19/h2,5,7-11,19,24H,3-4,6,12-16H2,1H3/t19-/m0/s1
InChIKeyKQJWANJHYGFBOR-IBGZPJMESA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone with MolForge

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Related Compounds

1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97198449
2,5-dihydro-1H-pyrrol-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 122564327
3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 72925186
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124757689
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride
CID 154894199
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 77083454
(2R)-2-amino-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-methylpentan-1-one
CID 56878940
[4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97189193
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)methanone
CID 70751373
(3-fluoroimidazo[1,2-a]pyridin-2-yl)-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 72883472

Frequently Asked Questions

What is the IUPAC name of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone?
The IUPAC name of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone (CID 97198645) is (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone.
What is the SMILES notation for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone?
The canonical SMILES for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone is COc1cccc2c1OCCCN(C(=O)c1ccc([C@H]3CCCNC3)cc1)C2.
What is the InChIKey of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone?
The InChIKey is KQJWANJHYGFBOR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-21-7-2-5-20-16-25(13-4-14-28-22(20)21)23(26)18-10-8-17(9-11-18)19-6-3-12-24-15-19/h2,5,7-11,19,24H,3-4,6,12-16H2,1H3/t19-/m0/s1.
What are the key properties of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone?
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone has a molecular weight of 380.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone is sourced from PubChem (CID 97198645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).