(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide

C29H52FN7O2 — CID 155150606

IUPAC(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
SMILESCC1NCC(F)C/C=C(/C2CCCCCC2)NC(N)C1C(=O)NC1CNCCC1N1CCN2CCOC[C@@H]2C1
InChIInChI=1S/C29H52FN7O2/c1-20-27(28(31)34-24(9-8-22(30)16-33-20)21-6-4-2-3-5-7-21)29(38)35-25-17-32-11-10-26(25)37-13-12-36-14-15-39-19-23(36)18-37/h9,20-23,25-28,32-34H,2-8,10-19,31H2,1H3,(H,35,38)/b24-9-/t20?,22?,23-,25?,26?,27?,28?/m0/s1
InChIKeyHINHPHDKQMFGMO-RBVSPRPJSA-N
MW549.78 g/mol
LogP0.91
Rot. Bonds4

About (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide

(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide (PubChem CID 155150606) has the molecular formula C29H52FN7O2 and a molecular weight of 549.78 g/mol. Its IUPAC name is (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide.

Molecular Properties

Compound Name(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
PubChem CID155150606
Molecular FormulaC29H52FN7O2
Molecular Weight549.78 g/mol
Exact Mass549.42
IUPAC Name(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
SMILESCC1NCC(F)C/C=C(/C2CCCCCC2)NC(N)C1C(=O)NC1CNCCC1N1CCN2CCOC[C@@H]2C1
InChIInChI=1S/C29H52FN7O2/c1-20-27(28(31)34-24(9-8-22(30)16-33-20)21-6-4-2-3-5-7-21)29(38)35-25-17-32-11-10-26(25)37-13-12-36-14-15-39-19-23(36)18-37/h9,20-23,25-28,32-34H,2-8,10-19,31H2,1H3,(H,35,38)/b24-9-/t20?,22?,23-,25?,26?,27?,28?/m0/s1
InChIKeyHINHPHDKQMFGMO-RBVSPRPJSA-N
XLogP0.91
TPSA106.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.78
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The IUPAC name of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide (CID 155150606) is (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide.
What is the SMILES notation for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The canonical SMILES for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide is CC1NCC(F)C/C=C(/C2CCCCCC2)NC(N)C1C(=O)NC1CNCCC1N1CCN2CCOC[C@@H]2C1.
What is the InChIKey of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The InChIKey is HINHPHDKQMFGMO-RBVSPRPJSA-N. The full InChI is InChI=1S/C29H52FN7O2/c1-20-27(28(31)34-24(9-8-22(30)16-33-20)21-6-4-2-3-5-7-21)29(38)35-25-17-32-11-10-26(25)37-13-12-36-14-15-39-19-23(36)18-37/h9,20-23,25-28,32-34H,2-8,10-19,31H2,1H3,(H,35,38)/b24-9-/t20?,22?,23-,25?,26?,27?,28?/m0/s1.
What are the key properties of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide has a molecular weight of 549.78 g/mol, XLogP of 0.91, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-10-cycloheptyl-7-fluoro-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide is sourced from PubChem (CID 155150606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).