[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone

C28H38FN5O2 — CID 44622341

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIInChI=1S/C28H38FN5O2/c1-36-25-5-4-23-20-34(12-2-3-22(23)18-25)24-7-13-33(14-8-24)27(35)28(29)9-15-32(16-10-28)19-21-6-11-31-26(30)17-21/h4-6,11,17-18,24H,2-3,7-10,12-16,19-20H2,1H3,(H2,30,31)
InChIKeyBMWUIIPULBWCPO-UHFFFAOYSA-N
MW495.64 g/mol
LogP3.42
Rot. Bonds5

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone (PubChem CID 44622341) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
PubChem CID44622341
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIInChI=1S/C28H38FN5O2/c1-36-25-5-4-23-20-34(12-2-3-22(23)18-25)24-7-13-33(14-8-24)27(35)28(29)9-15-32(16-10-28)19-21-6-11-31-26(30)17-21/h4-6,11,17-18,24H,2-3,7-10,12-16,19-20H2,1H3,(H2,30,31)
InChIKeyBMWUIIPULBWCPO-UHFFFAOYSA-N
XLogP3.42
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone (CID 44622341) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone is COc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The InChIKey is BMWUIIPULBWCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-36-25-5-4-23-20-34(12-2-3-22(23)18-25)24-7-13-33(14-8-24)27(35)28(29)9-15-32(16-10-28)19-21-6-11-31-26(30)17-21/h4-6,11,17-18,24H,2-3,7-10,12-16,19-20H2,1H3,(H2,30,31).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone has a molecular weight of 495.64 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 44622341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).