3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C28H52FN7O2 — CID 134321832

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESC[C@@H]1CN(C2COC2)CCN1C1CCNCC1NC(=O)C(C(N)N)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C28H52FN7O2/c1-19-16-35(21-17-38-18-21)11-12-36(19)24-6-10-32-15-23(24)34-27(37)25(26(30)31)22-13-28(7-3-2-4-8-28)9-5-20(29)14-33-22/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37)/t19-,20?,22?,23?,24?,25?/m1/s1
InChIKeyISOSDTQMVNTBKP-QIUDPYGNSA-N
MW537.77 g/mol
LogP0.53
Rot. Bonds6

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321832) has the molecular formula C28H52FN7O2 and a molecular weight of 537.77 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321832
Molecular FormulaC28H52FN7O2
Molecular Weight537.77 g/mol
Exact Mass537.42
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESC[C@@H]1CN(C2COC2)CCN1C1CCNCC1NC(=O)C(C(N)N)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C28H52FN7O2/c1-19-16-35(21-17-38-18-21)11-12-36(19)24-6-10-32-15-23(24)34-27(37)25(26(30)31)22-13-28(7-3-2-4-8-28)9-5-20(29)14-33-22/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37)/t19-,20?,22?,23?,24?,25?/m1/s1
InChIKeyISOSDTQMVNTBKP-QIUDPYGNSA-N
XLogP0.53
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.77
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 134321832) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is C[C@@H]1CN(C2COC2)CCN1C1CCNCC1NC(=O)C(C(N)N)C1CC2(CCCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is ISOSDTQMVNTBKP-QIUDPYGNSA-N. The full InChI is InChI=1S/C28H52FN7O2/c1-19-16-35(21-17-38-18-21)11-12-36(19)24-6-10-32-15-23(24)34-27(37)25(26(30)31)22-13-28(7-3-2-4-8-28)9-5-20(29)14-33-22/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37)/t19-,20?,22?,23?,24?,25?/m1/s1.
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 537.77 g/mol, XLogP of 0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).