3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide

C26H48FN7O — CID 138644983

IUPAC3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C1NCC(F)CCC1C1CCCC1
InChIInChI=1S/C26H48FN7O/c27-18-5-8-20(17-3-1-2-4-17)24(31-15-18)23(25(28)29)26(35)32-21-16-30-10-9-22(21)34-13-11-33(12-14-34)19-6-7-19/h17-25,30-31H,1-16,28-29H2,(H,32,35)
InChIKeyPDMAJMMKMYLWDC-UHFFFAOYSA-N
MW493.72 g/mol
LogP0.37
Rot. Bonds7

About 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 138644983) has the molecular formula C26H48FN7O and a molecular weight of 493.72 g/mol. Its IUPAC name is 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID138644983
Molecular FormulaC26H48FN7O
Molecular Weight493.72 g/mol
Exact Mass493.39
IUPAC Name3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C1NCC(F)CCC1C1CCCC1
InChIInChI=1S/C26H48FN7O/c27-18-5-8-20(17-3-1-2-4-17)24(31-15-18)23(25(28)29)26(35)32-21-16-30-10-9-22(21)34-13-11-33(12-14-34)19-6-7-19/h17-25,30-31H,1-16,28-29H2,(H,32,35)
InChIKeyPDMAJMMKMYLWDC-UHFFFAOYSA-N
XLogP0.37
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.72
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 138644983) is 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C1NCC(F)CCC1C1CCCC1.
What is the InChIKey of 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is PDMAJMMKMYLWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48FN7O/c27-18-5-8-20(17-3-1-2-4-17)24(31-15-18)23(25(28)29)26(35)32-21-16-30-10-9-22(21)34-13-11-33(12-14-34)19-6-7-19/h17-25,30-31H,1-16,28-29H2,(H,32,35).
What are the key properties of 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 493.72 g/mol, XLogP of 0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-cyclopentyl-6-fluoroazepan-2-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138644983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).