(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C29H34N2O3 — CID 72725424

IUPAC(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(C[C@H]2COc3ccccc3CN2Cc2ccc(OCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-32-27-12-8-23(9-13-27)18-26-21-33-29-7-3-2-6-25(29)20-31(26)19-24-10-14-28(15-11-24)34-22-30-16-4-5-17-30/h2-3,6-15,26H,4-5,16-22H2,1H3/t26-/m0/s1
InChIKeyPJTJWYMCVGPUPK-SANMLTNESA-N
MW458.60 g/mol
LogP5.13
Rot. Bonds8

About (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 72725424) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID72725424
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(C[C@H]2COc3ccccc3CN2Cc2ccc(OCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-32-27-12-8-23(9-13-27)18-26-21-33-29-7-3-2-6-25(29)20-31(26)19-24-10-14-28(15-11-24)34-22-30-16-4-5-17-30/h2-3,6-15,26H,4-5,16-22H2,1H3/t26-/m0/s1
InChIKeyPJTJWYMCVGPUPK-SANMLTNESA-N
XLogP5.13
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166625732
(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166631720
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
(4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol
CID 155995010
2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
CID 118491048
6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 15690617
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 124820382
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
(3S)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 30529658
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045
3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90273091

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 72725424) is (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(C[C@H]2COc3ccccc3CN2Cc2ccc(OCN3CCCC3)cc2)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is PJTJWYMCVGPUPK-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N2O3/c1-32-27-12-8-23(9-13-27)18-26-21-33-29-7-3-2-6-25(29)20-31(26)19-24-10-14-28(15-11-24)34-22-30-16-4-5-17-30/h2-3,6-15,26H,4-5,16-22H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 458.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 72725424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).