1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

C29H36N4O2 — CID 42376045

IUPAC1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCN(C)c1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1
InChIInChI=1S/C29H36N4O2/c1-31(2)27-8-5-23(6-9-27)20-33-16-17-35-28-10-7-24(18-25(28)22-33)21-32-14-11-29(34,12-15-32)26-4-3-13-30-19-26/h3-10,13,18-19,34H,11-12,14-17,20-22H2,1-2H3
InChIKeyCKZMBDXQOPNSSI-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.03
Rot. Bonds6

About 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 42376045) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID42376045
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCN(C)c1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1
InChIInChI=1S/C29H36N4O2/c1-31(2)27-8-5-23(6-9-27)20-33-16-17-35-28-10-7-24(18-25(28)22-33)21-32-14-11-29(34,12-15-32)26-4-3-13-30-19-26/h3-10,13,18-19,34H,11-12,14-17,20-22H2,1-2H3
InChIKeyCKZMBDXQOPNSSI-UHFFFAOYSA-N
XLogP4.03
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Mln-3897
CID 11527774
(4S)-4-(4-chlorophenyl)-1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol
CID 66686405
1-(2-Methoxyphenyl)-4-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 56665880
Bis(4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56672373
(1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 91800629
N,N-diethyl-2-[4-[(Z)-2-[5-(4-methoxyphenyl)-2-pyridinyl]ethenyl]phenoxy]ethanamine
CID 122184567
N,N-diethyl-2-[4-[(E)-2-[5-(4-methoxyphenyl)-2-pyridinyl]ethenyl]phenoxy]ethanamine
CID 122184568
N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)-2-pyridinyl]ethyl]phenoxy]ethanamine
CID 122184569
2-[[2-(4-Methoxyphenyl)-4-methylphenoxy]methyl]pyridine
CID 145980993
1-{[4-(3,5-Difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(3-pyridinyl)-4-piperidinol
CID 42169148
4-(3-Pyridinyl)-1-{[4-(5-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinol
CID 42323817
1-(dimethylamino)-2-(4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-propanol
CID 45166442

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 42376045) is 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is CN(C)c1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1.
What is the InChIKey of 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is CKZMBDXQOPNSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-31(2)27-8-5-23(6-9-27)20-33-16-17-35-28-10-7-24(18-25(28)22-33)21-32-14-11-29(34,12-15-32)26-4-3-13-30-19-26/h3-10,13,18-19,34H,11-12,14-17,20-22H2,1-2H3.
What are the key properties of 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 472.63 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(dimethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 42376045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).