3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide

C30H53F2N7O2 — CID 138645993

IUPAC3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide
SMILESCN1CCOC2(CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCCC4)CCC(F)/C=N\3)CC2)C1
InChIInChI=1S/C30H53F2N7O2/c1-38-14-15-41-30(20-38)10-12-39(13-11-30)26-22(32)18-35-19-24(26)37-28(40)25(27(33)34)23-16-29(7-4-2-3-5-8-29)9-6-21(31)17-36-23/h17,21-27,35H,2-16,18-20,33-34H2,1H3,(H,37,40)/b36-17-
InChIKeyLYYVGYKCETVVDM-RODHXAHZSA-N
MW581.80 g/mol
LogP1.74
Rot. Bonds5

About 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide (PubChem CID 138645993) has the molecular formula C30H53F2N7O2 and a molecular weight of 581.80 g/mol. Its IUPAC name is 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide
PubChem CID138645993
Molecular FormulaC30H53F2N7O2
Molecular Weight581.80 g/mol
Exact Mass581.42
IUPAC Name3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide
SMILESCN1CCOC2(CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCCC4)CCC(F)/C=N\3)CC2)C1
InChIInChI=1S/C30H53F2N7O2/c1-38-14-15-41-30(20-38)10-12-39(13-11-30)26-22(32)18-35-19-24(26)37-28(40)25(27(33)34)23-16-29(7-4-2-3-5-8-29)9-6-21(31)17-36-23/h17,21-27,35H,2-16,18-20,33-34H2,1H3,(H,37,40)/b36-17-
InChIKeyLYYVGYKCETVVDM-RODHXAHZSA-N
XLogP1.74
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.80
LogP ≤ 51.74
H-Bond Donors ≤ 54
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-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide (CID 138645993) is 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide is CN1CCOC2(CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCCC4)CCC(F)/C=N\3)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide?
The InChIKey is LYYVGYKCETVVDM-RODHXAHZSA-N. The full InChI is InChI=1S/C30H53F2N7O2/c1-38-14-15-41-30(20-38)10-12-39(13-11-30)26-22(32)18-35-19-24(26)37-28(40)25(27(33)34)23-16-29(7-4-2-3-5-8-29)9-6-21(31)17-36-23/h17,21-27,35H,2-16,18-20,33-34H2,1H3,(H,37,40)/b36-17-.
What are the key properties of 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide has a molecular weight of 581.80 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).