(Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol

C22H35NO3 — CID 71129554

IUPAC(Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol
SMILESC/C=C\[C@H](O)C[C@H](C)[C@H]1CCN(CCCO)Cc2ccc(OC)c(C)c21
InChIInChI=1S/C22H35NO3/c1-5-7-19(25)14-16(2)20-10-12-23(11-6-13-24)15-18-8-9-21(26-4)17(3)22(18)20/h5,7-9,16,19-20,24-25H,6,10-15H2,1-4H3/b7-5-/t16-,19-,20+/m0/s1
InChIKeyNBHZJLDZPROIQO-NSAOXBLCSA-N
MW361.53 g/mol
LogP3.64
Rot. Bonds8

About (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol

(Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol (PubChem CID 71129554) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol.

Molecular Properties

Compound Name(Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol
PubChem CID71129554
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol
SMILESC/C=C\[C@H](O)C[C@H](C)[C@H]1CCN(CCCO)Cc2ccc(OC)c(C)c21
InChIInChI=1S/C22H35NO3/c1-5-7-19(25)14-16(2)20-10-12-23(11-6-13-24)15-18-8-9-21(26-4)17(3)22(18)20/h5,7-9,16,19-20,24-25H,6,10-15H2,1-4H3/b7-5-/t16-,19-,20+/m0/s1
InChIKeyNBHZJLDZPROIQO-NSAOXBLCSA-N
XLogP3.64
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol?
The IUPAC name of (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol (CID 71129554) is (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol.
What is the SMILES notation for (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol?
The canonical SMILES for (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol is C/C=C\[C@H](O)C[C@H](C)[C@H]1CCN(CCCO)Cc2ccc(OC)c(C)c21.
What is the InChIKey of (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol?
The InChIKey is NBHZJLDZPROIQO-NSAOXBLCSA-N. The full InChI is InChI=1S/C22H35NO3/c1-5-7-19(25)14-16(2)20-10-12-23(11-6-13-24)15-18-8-9-21(26-4)17(3)22(18)20/h5,7-9,16,19-20,24-25H,6,10-15H2,1-4H3/b7-5-/t16-,19-,20+/m0/s1.
What are the key properties of (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol?
(Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol has a molecular weight of 361.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R,6S)-6-[(5R)-2-(3-hydroxypropyl)-7-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]hept-2-en-4-ol is sourced from PubChem (CID 71129554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).