3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide

C30H54F2N8O3 — CID 123162402

IUPAC3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCOCC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCCCC3)CC2)C1
InChIInChI=1S/C30H54F2N8O3/c1-43-18-19-15-39(16-19)30(42)20-8-10-38(11-9-20)26-23(32)13-35-14-24(26)37-29(41)25(27(33)34)28-36-12-21(31)17-40(28)22-6-4-2-3-5-7-22/h19-28,35-36H,2-18,33-34H2,1H3,(H,37,41)
InChIKeyFRWWYXFGWDAYTQ-UHFFFAOYSA-N
MW612.81 g/mol
LogP-0.25
Rot. Bonds9

About 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123162402) has the molecular formula C30H54F2N8O3 and a molecular weight of 612.81 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123162402
Molecular FormulaC30H54F2N8O3
Molecular Weight612.81 g/mol
Exact Mass612.43
IUPAC Name3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCOCC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCCCC3)CC2)C1
InChIInChI=1S/C30H54F2N8O3/c1-43-18-19-15-39(16-19)30(42)20-8-10-38(11-9-20)26-23(32)13-35-14-24(26)37-29(41)25(27(33)34)28-36-12-21(31)17-40(28)22-6-4-2-3-5-7-22/h19-28,35-36H,2-18,33-34H2,1H3,(H,37,41)
InChIKeyFRWWYXFGWDAYTQ-UHFFFAOYSA-N
XLogP-0.25
TPSA141.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.81
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 123390858
4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide
CID 134321975
1-[3-[[3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]-N-(oxetan-3-yl)piperidine-4-carboxamide
CID 156302594
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302595

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 123162402) is 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is COCC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCCCC3)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is FRWWYXFGWDAYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54F2N8O3/c1-43-18-19-15-39(16-19)30(42)20-8-10-38(11-9-20)26-23(32)13-35-14-24(26)37-29(41)25(27(33)34)28-36-12-21(31)17-40(28)22-6-4-2-3-5-7-22/h19-28,35-36H,2-18,33-34H2,1H3,(H,37,41).
What are the key properties of 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 612.81 g/mol, XLogP of -0.25, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123162402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).